Standard Compound Records

Database Entry: cq_00670

2D-Structure

3D-Structure

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Basic Information

Name:1,3-Diaminopropane;Trimethylenediamine;1,3-Propanediamine;Propane-1,3-diamine
Synonyms:1,3-Diaminopropane;Trimethylenediamine;1,3-Propanediamine;Propane-1,3-diamine;1,3-DIAMINOPROPANE;1,3-Propylenediamine;10517-44-9;109-76-2;4-04-00-01258 (Beilstein Handbook Reference);54018-94-9;AI3-25358;BRN 0605277;CCRIS 4054;DAP;EINECS 203-702-7;NSC 8154;TMEDA;alpha,omega-Propanediamine;propane-1,3-diamine;HMDB00002;;1,3-Diamino-n-propane;1,3-Trimethylenediamine;3-Aminopropylamine;a,w-Propanediamine
Molecular Weight:74.1249
Formula:C3H10N2
CAS:10517-44-9;109-76-2;54018-94-9
Isomeric SMILES:C(CN)CN
Canonical SMILES:C(CN)CN
InChI:InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 414 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.43 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.40 [Predicted by ALOGPS]; -1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00986
PubChem SID:151124
PubChem CID:428
ChemIDplus:000109762
CHEBI:15725
HMDB:|HMDB00002|
PDB Component ID:|13D|
MetaCyc ID:|CPD-313|
UM-BBD ID:
BMRB ID:|1_3_diaminopropane|

NMR related

MMCD Experimental_NMR: expnmr_00001 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00002||

HMDB_EXPERIMENTAL_HSQC: HMDB00002||

HMDB_PREDICTED_HNMR: HMDB00002 ||

HMDB_PREDICTED_CNMR: HMDB00002 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N11413,1,244N_A36.680N_AN_A
2C213511,15,5,62239.144.178N_A39.6
3C215613,14,9,101134.136.121N_A36.1
4C214515,12,7,83239.144.171N_A39.6
5N12414,3,454N_A36.733N_AN_A
6H5213N_AN_A2.653.536N_AN_A
7H6213N_AN_A2.653.573N_AN_A
8H9315N_AN_A1.813.237N_AN_A
9H10315N_AN_A1.812.040N_AN_A
10H7214N_AN_A2.653.554N_AN_A
11H8214N_AN_A2.653.543N_AN_A
12H1111N_AN_A2.00.784N_AN_A
13H2111N_AN_A2.00.206N_AN_A
14H3112N_AN_A2.00.787N_AN_A
15H4112N_AN_A2.00.217N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00002||

C12N14 Mass data:74.0843983314
C13N14 Mass data:77.0944628448
C12N15 Mass data:76.0784681178
C13N15 Mass data:79.0885326312

Miscellanea

Order_Status:DONE
Organism:ago; ana; ath; ava; cal; cme; cne; dcnb; ddha; dfru; dkla; dkwa; dmgr; dncr; dtni; dyli; eath; ebna; ecj; eco; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; hsa; lpn; lpp; map; mlo; mmu; nfa; rno; sai; spo; sso; aau; art; bta; cya; cyb; dra; ko; mkm; mmc; msm; mva; osa; ptr; rha; rpb; sus; ter; afm; ang; ani; aor; bbt; bra; cfa; mgi; mjl; pic
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: