4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine

C13H17N3 — CID 77110646

IUPAC4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine
SMILESCc1cc2ncn(CC=CCN)c2cc1C
InChIInChI=1S/C13H17N3/c1-10-7-12-13(8-11(10)2)16(9-15-12)6-4-3-5-14/h3-4,7-9H,5-6,14H2,1-2H3
InChIKeyHBIYKFRZFVWUNV-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.17
Rot. Bonds3

About 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine

4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine (PubChem CID 77110646) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine
PubChem CID77110646
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine
SMILESCc1cc2ncn(CC=CCN)c2cc1C
InChIInChI=1S/C13H17N3/c1-10-7-12-13(8-11(10)2)16(9-15-12)6-4-3-5-14/h3-4,7-9H,5-6,14H2,1-2H3
InChIKeyHBIYKFRZFVWUNV-UHFFFAOYSA-N
XLogP2.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[(5,6-dimethylbenzimidazol-1-yl)methyl]oxolan-2-yl]methanamine
CID 62447770
2-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxyethanimidamide
CID 17010606
[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methanamine
CID 80728920
1-(cyclobutylmethyl)-5,6-dimethylbenzimidazole
CID 115761322
5,6-dimethyl-1-nonylbenzimidazole
CID 16994999
1-hept-6-enyl-5,6-dimethylbenzimidazole
CID 107010217
1-(3-bromo-2,2-dimethylpropyl)-5,6-dimethylbenzimidazole
CID 64995120
1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole
CID 115650935
1-(2-ethoxyethyl)-5,6-dimethylbenzimidazole;hydrochloride
CID 18593123
3-(5,6-dimethylbenzimidazol-1-yl)propanoic acid;hydrochloride
CID 16615175
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethylbenzimidazole
CID 115582509
(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-methylpropanoic acid
CID 51704130

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine?
The IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine (CID 77110646) is 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine.
What is the SMILES notation for 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine?
The canonical SMILES for 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine is Cc1cc2ncn(CC=CCN)c2cc1C.
What is the InChIKey of 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine?
The InChIKey is HBIYKFRZFVWUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-7-12-13(8-11(10)2)16(9-15-12)6-4-3-5-14/h3-4,7-9H,5-6,14H2,1-2H3.
What are the key properties of 4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine?
4-(5,6-dimethylbenzimidazol-1-yl)but-2-en-1-amine has a molecular weight of 215.30 g/mol, XLogP of 2.17, 3 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)but-2-en-1-amine is sourced from PubChem (CID 77110646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).