2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine

C9H18N4 — CID 136966018

IUPAC2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine
SMILESNCCN=C1NC2CCCCC2N1
InChIInChI=1S/C9H18N4/c10-5-6-11-9-12-7-3-1-2-4-8(7)13-9/h7-8H,1-6,10H2,(H2,11,12,13)
InChIKeyLSGGDKPPUNBABB-UHFFFAOYSA-N
MW182.27 g/mol
LogP-0.19
Rot. Bonds2

About 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine

2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine (PubChem CID 136966018) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine.

Molecular Properties

Compound Name2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine
PubChem CID136966018
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine
SMILESNCCN=C1NC2CCCCC2N1
InChIInChI=1S/C9H18N4/c10-5-6-11-9-12-7-3-1-2-4-8(7)13-9/h7-8H,1-6,10H2,(H2,11,12,13)
InChIKeyLSGGDKPPUNBABB-UHFFFAOYSA-N
XLogP-0.19
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylimino)-N-methylcyclohexane-1-carboxamide
CID 123622939
3-(3-methyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-2-yl)propan-1-amine
CID 167244108
(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 159151082
2-cyclopentylsulfinylethanamine
CID 58684642
2,3,3a,4,5,6,7,7a-octahydro-1H-benzo[d][1,3,2]diazaphosphole
CID 134240480
2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine
CID 67329325
N',N'-dicyclopentylethane-1,2-diamine
CID 20816831
trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(2-aminoethyl)cyclohexane-1,2-diamine
CID 71163513
3-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxaline-2-thione
CID 130141413
cyclohexane-1,2-diamine;propane-1,3-diamine
CID 162135343
2-cycloheptatriacontylethanamine
CID 70967764
N'-cyclobutyl-N'-cyclopentylpropane-1,3-diamine
CID 102874978

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine?
The IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine (CID 136966018) is 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine.
What is the SMILES notation for 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine?
The canonical SMILES for 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine is NCCN=C1NC2CCCCC2N1.
What is the InChIKey of 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine?
The InChIKey is LSGGDKPPUNBABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c10-5-6-11-9-12-7-3-1-2-4-8(7)13-9/h7-8H,1-6,10H2,(H2,11,12,13).
What are the key properties of 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine?
2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine has a molecular weight of 182.27 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylideneamino)ethanamine is sourced from PubChem (CID 136966018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).