Standard Compound Records

Database Entry: cq_02975

2D-Structure

3D-Structure

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Basic Information

Name:Phenethylamine;2-Phenylethylamine;beta-Phenylethylamine;Phenylethylamine
Synonyms:Phenethylamine;2-Phenylethylamine;beta-Phenylethylamine;Phenylethylamine;(2-Aminoethyl)benzene;1-Amino-2-phenylethane;1-Phenyl-2-amino-athan [German];1-Phenyl-2-aminoethane;156-28-5;2-Amino-1-phenylethane;2-Amino-fenylethan [Czech];2-Fenylethylamin [Czech];2-PHENYLETHYLAMINE;2-Phenethylamine;4-12-00-02453 (Beilstein Handbook Reference);5471-08-9;64-04-0;71750-39-5;AI3-03117;BRN 0507488;Benzeneethanamine;EINECS 200-574-4;Ethanamine, 2-phenyl-;Ethylamine, 2-phenyl-;FEMA No. 3220;HSDB 3526;NSC 10811;PHENETHYLAMINE, BETA;beta-Aminoethylbenzene;beta-Phenethylamine;beta-Phenylaethylamin [German];2-phenylethanamine
Molecular Weight:121.17964
Formula:C8H11N
CAS:156-28-5;5471-08-9;64-04-0;71750-39-5
Isomeric SMILES:C1=CC=C(C=C1)CCN
Canonical SMILES:C1=CC=C(C=C1)CCN
InChI:InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.62 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05332
PubChem SID:149043
PubChem CID:1001
ChemIDplus:000064040
CHEBI:18397
HMDB:|HMDB02017|
PDB Component ID:|PEA|
MetaCyc ID:|PHENYLETHYLAMINE|
UM-BBD ID:
BMRB ID:|phenethylamine|

NMR related

MMCD Experimental_NMR: expnmr_00493 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313814,15,311126.0N_AN_A126.1
2C314913,16,422128.5N_AN_A128.8
3C315913,17,532128.5N_AN_A128.8
4C3161014,18,644127.5N_AN_A128.4
5C3171015,18,754127.5N_AN_A128.4
6C2201319,18,10,116638.3N_AN_A40.2
7C2191220,12,8,97741.9N_AN_A43.6
8C4181116,17,2088139.5N_AN_A139.8
9N12719,1,299N_AN_AN_AN_A
10H10620N_AN_A2.81N_AN_AN_A
11H11620N_AN_A2.81N_AN_AN_A
12H8519N_AN_A2.98N_AN_AN_A
13H9519N_AN_A2.98N_AN_AN_A
14H3213N_AN_A7.26N_AN_AN_A
15H4314N_AN_A7.24N_AN_AN_A
16H5315N_AN_A7.24N_AN_AN_A
17H6416N_AN_A7.25N_AN_AN_A
18H7417N_AN_A7.25N_AN_AN_A
19H1112N_AN_A2.0N_AN_AN_A
20H2112N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:121.089149358
C13N14 Mass data:129.115988061
C12N15 Mass data:122.086184252
C13N15 Mass data:130.113022954

Miscellanea

Order_Status:DONE
Organism:ago; ana; ath; ava; baa; ban; bar; bat; bba; bca; bce; bcz; btk; bur; cal; cel; cme; cne; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dre; dtni; dyli; eath; ebna; ecj; eco; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evv; ezma; hsa; lpn; lpp; map; mbo; mlo; mmu; mpa; mtc; mtu; nfa; noc; nwi; par; ppu; reu; rno; sai; sil; sme; spo; sso; ype; ypk; ypm; yps; aau; aba; art; azo; bch; bcn; bta; chu; cya; cyb; dde; dra; dvl; dvu; ecsv; esja; espu; evvi; fra; gfo; ko; mkm; mmc; mmr; msm; mva; nca; osa; pat; pen; pfo; ptr; reh; ret; rha; rpb; rxy; sit; sru; ssc; sus; syd; syf; ter; xac; xcb; xcc; xcv; xla; xtr; ypa; ypn; avar240292; human; spom246200; afm; afw; ang; ani; aor; bbt; bra; bxe; cfa; dge; gga; mbb; mgi; mjl; pau; pcr; pic; ppf; rde; rpe; sen; spu; swi; tet; xau; xom; ypi; ypp
Location:Fridge C UW Box 4 A2
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;hmdb
Similar Structure:
Comments: