Standard Compound Records

Database Entry: cq_03233

2D-Structure

3D-Structure

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Basic Information

Name:1-Aminopropan-2-ol
Synonyms:1-Aminopropan-2-ol;1-AMINO-2-PROPANOL;1-Amino-2-hydroxypropane;1-Methyl-2-aminoethanol;1674-56-2;2-Amino-1-methylethanol;2-Hydroxy-1-propylamine;2-Hydroxypropanamine;2-Hydroxypropylamine;2-Propanol, 1-amino-;4-04-00-01665 (Beilstein Handbook Reference);78-96-6;AI3-14653;BRN 0605275;CCRIS 2284;EINECS 201-162-7;HSDB 5224;Isopropanolamine;Mipa;Mono-iso-propanolamine;Monoisopropanolamine;NSC 3188;Threamine;alpha-Aminoisopropyl alcohol;1-aminopropan-2-ol
Molecular Weight:75.10966
Formula:C3H9NO
CAS:1674-56-2;78-96-6
Isomeric SMILES:CC(CN)O
Canonical SMILES:CC(CN)O
InChI:InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1
Experimental Water Solubility:1E+006 mg/L [K-O CHEM ENCYCL 4th ed 2:3 (1992)]
Predicted Water Solubility:751.10 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.96 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.03 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C05771
PubChem SID:149536
PubChem CID:4
ChemIDplus:000078966
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|1-AMINO-PROPAN-2-OL|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00464 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O10614,155N_AN_AN_AN_A
2C3141010,12,13,93370.9N_AN_A68.1
3C112814,4,5,61122.1N_AN_A20.6
4C213914,11,7,82252.2N_AN_A49.2
5N11713,2,344N_AN_AN_AN_A
6H9514N_AN_A3.63N_AN_AN_A
7H4312N_AN_A1.21N_AN_AN_A
8H5312N_AN_A1.21N_AN_AN_A
9H6312N_AN_A1.21N_AN_AN_A
10H7413N_AN_A2.675N_AN_AN_A
11H8413N_AN_A2.925N_AN_AN_A
12H1110N_AN_A4.81N_AN_AN_A
13H2211N_AN_A2.0N_AN_AN_A
14H3211N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:75.0684139162
C13N14 Mass data:78.0784784296
C12N15 Mass data:76.0654488094
C13N15 Mass data:79.0755133228

Miscellanea

Order_Status:DONE
Organism:afu; ana; ape; atc; atu; bfs; bha; bja; bma; bmb; bme; bms; bps; cac; cdi; cef; cpe; cps; ctc; cte; cvi; dar; det; dps; dra; dvu; eba; fnu; gka; gsu; gvi; hal; hma; lic; lil; lin; lmf; lmo; mac; map; mba; mbo; mca; mja; mka; mlo; mma; mmp; mpa; mtc; mth; mtu; nfa; pab; pac; pae; pai; pfl; pfu; pgi; pho; plu; pma; pmm; pmn; pmt; ppr; ppu; psb; psp; pst; pto; reu; rpa; rso; sai; sco; sec; sil; sma; sme; son; sso; sth; stm; sto; stt; sty; syc; syn; syw; tac; tde; tel; tfu; tko; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; ko; afer243159; aful2234; anae240017; asp62977; asp76114; avar240292; babo262698; baph198804; bbac264462; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpse28450; bsub1423; bsui204722; bthe226186; cace1488; cblo203907; cblo291272; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgen2097; mjan243232; mkan190192; mlot381; mmar267377; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nfar247156; ngon242231; nmen491; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; ptor263820; reut264198; rfel315456; rpro782; rsph272943; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_13307||cq_01924|
Comments: