4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine

C17H27N3 — CID 62449256

IUPAC4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCc1cc2ncn(CCCCNCC(C)C)c2cc1C
InChIInChI=1S/C17H27N3/c1-13(2)11-18-7-5-6-8-20-12-19-16-9-14(3)15(4)10-17(16)20/h9-10,12-13,18H,5-8,11H2,1-4H3
InChIKeyPOGNFBQCVJHLFK-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.68
Rot. Bonds7

About 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine

4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 62449256) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID62449256
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCc1cc2ncn(CCCCNCC(C)C)c2cc1C
InChIInChI=1S/C17H27N3/c1-13(2)11-18-7-5-6-8-20-12-19-16-9-14(3)15(4)10-17(16)20/h9-10,12-13,18H,5-8,11H2,1-4H3
InChIKeyPOGNFBQCVJHLFK-UHFFFAOYSA-N
XLogP3.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine (CID 62449256) is 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine is Cc1cc2ncn(CCCCNCC(C)C)c2cc1C.
What is the InChIKey of 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is POGNFBQCVJHLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-13(2)11-18-7-5-6-8-20-12-19-16-9-14(3)15(4)10-17(16)20/h9-10,12-13,18H,5-8,11H2,1-4H3.
What are the key properties of 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine?
4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 62449256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).