2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine

C17H18ClN3 — CID 81159919

IUPAC2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine
SMILESCc1cc2ncn(-c3ccc(CCN)cc3Cl)c2cc1C
InChIInChI=1S/C17H18ClN3/c1-11-7-15-17(8-12(11)2)21(10-20-15)16-4-3-13(5-6-19)9-14(16)18/h3-4,7-10H,5-6,19H2,1-2H3
InChIKeyBYXDUJPNEUKDHC-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.80
Rot. Bonds3

About 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine

2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine (PubChem CID 81159919) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine
PubChem CID81159919
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine
SMILESCc1cc2ncn(-c3ccc(CCN)cc3Cl)c2cc1C
InChIInChI=1S/C17H18ClN3/c1-11-7-15-17(8-12(11)2)21(10-20-15)16-4-3-13(5-6-19)9-14(16)18/h3-4,7-10H,5-6,19H2,1-2H3
InChIKeyBYXDUJPNEUKDHC-UHFFFAOYSA-N
XLogP3.80
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-4-(chloromethyl)phenyl]-5,6-dimethylbenzimidazole
CID 81152281
1-[4-(bromomethyl)-2-chlorophenyl]-5,6-dimethylbenzimidazole
CID 107085713
[5-chloro-2-(5,6-dimethylbenzimidazol-1-yl)phenyl]methanamine
CID 62492660
2-[4-(benzimidazol-1-yl)-3-methylphenyl]ethanamine
CID 63815534
[2-(5,6-dimethylbenzimidazol-1-yl)-4-methylphenyl]methanamine
CID 62306759
4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde
CID 114844606
3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline
CID 63735663
2-(1-methylbenzimidazol-5-yl)ethanamine
CID 82255151
[6-(5,6-dimethylbenzimidazol-1-yl)-3-pyridinyl]methanol
CID 61258131
2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline
CID 43349889
4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile
CID 43657383
2-(3-chloro-4-piperidin-1-ylphenyl)ethanamine
CID 3054967

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine (CID 81159919) is 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine is Cc1cc2ncn(-c3ccc(CCN)cc3Cl)c2cc1C.
What is the InChIKey of 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine?
The InChIKey is BYXDUJPNEUKDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-11-7-15-17(8-12(11)2)21(10-20-15)16-4-3-13(5-6-19)9-14(16)18/h3-4,7-10H,5-6,19H2,1-2H3.
What are the key properties of 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine?
2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine has a molecular weight of 299.81 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(5,6-dimethylbenzimidazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 81159919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).