1-(benzimidazol-1-yl)hept-5-yn-2-amine

C14H17N3 — CID 105181339

IUPAC1-(benzimidazol-1-yl)hept-5-yn-2-amine
SMILESCC#CCCC(N)Cn1cnc2ccccc21
InChIInChI=1S/C14H17N3/c1-2-3-4-7-12(15)10-17-11-16-13-8-5-6-9-14(13)17/h5-6,8-9,11-12H,4,7,10,15H2,1H3
InChIKeyCVGZSNVVEAQPCG-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.17
Rot. Bonds4

About 1-(benzimidazol-1-yl)hept-5-yn-2-amine

1-(benzimidazol-1-yl)hept-5-yn-2-amine (PubChem CID 105181339) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)hept-5-yn-2-amine.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)hept-5-yn-2-amine
PubChem CID105181339
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name1-(benzimidazol-1-yl)hept-5-yn-2-amine
SMILESCC#CCCC(N)Cn1cnc2ccccc21
InChIInChI=1S/C14H17N3/c1-2-3-4-7-12(15)10-17-11-16-13-8-5-6-9-14(13)17/h5-6,8-9,11-12H,4,7,10,15H2,1H3
InChIKeyCVGZSNVVEAQPCG-UHFFFAOYSA-N
XLogP2.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzimidazol-1-yl)hexan-2-amine
CID 105125140
1-(benzimidazol-1-yl)-4-ethylhexan-2-amine
CID 105176644
1-(benzimidazol-1-yl)non-8-en-2-amine
CID 107011933
1-(benzimidazol-1-yl)pent-4-en-2-amine
CID 105107781
1-(benzimidazol-1-yl)-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103029759
1-(benzimidazol-1-yl)propan-2-ol
CID 22504258
1-(benzimidazol-1-yl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105159359
1-(benzimidazol-1-yl)-3-(2-methoxyphenyl)propan-2-amine
CID 105107290
1-(benzimidazol-1-yl)-3-(2,5-dimethylpyrazol-3-yl)propan-2-amine
CID 105158489
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
2-(benzimidazol-1-yl)-1-cyclohexylethanamine
CID 113448385
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416

Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-yl)hept-5-yn-2-amine?
The IUPAC name of 1-(benzimidazol-1-yl)hept-5-yn-2-amine (CID 105181339) is 1-(benzimidazol-1-yl)hept-5-yn-2-amine.
What is the SMILES notation for 1-(benzimidazol-1-yl)hept-5-yn-2-amine?
The canonical SMILES for 1-(benzimidazol-1-yl)hept-5-yn-2-amine is CC#CCCC(N)Cn1cnc2ccccc21.
What is the InChIKey of 1-(benzimidazol-1-yl)hept-5-yn-2-amine?
The InChIKey is CVGZSNVVEAQPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-3-4-7-12(15)10-17-11-16-13-8-5-6-9-14(13)17/h5-6,8-9,11-12H,4,7,10,15H2,1H3.
What are the key properties of 1-(benzimidazol-1-yl)hept-5-yn-2-amine?
1-(benzimidazol-1-yl)hept-5-yn-2-amine has a molecular weight of 227.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-yl)hept-5-yn-2-amine is sourced from PubChem (CID 105181339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).