3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine

C15H22ClN3 — CID 115552736

IUPAC3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCc1cccc2nc(CCCl)n(CCCN(C)C)c12
InChIInChI=1S/C15H22ClN3/c1-12-6-4-7-13-15(12)19(11-5-10-18(2)3)14(17-13)8-9-16/h4,6-7H,5,8-11H2,1-3H3
InChIKeyGCCZGAQQMRLTEM-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.08
Rot. Bonds6

About 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine

3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 115552736) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID115552736
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCc1cccc2nc(CCCl)n(CCCN(C)C)c12
InChIInChI=1S/C15H22ClN3/c1-12-6-4-7-13-15(12)19(11-5-10-18(2)3)14(17-13)8-9-16/h4,6-7H,5,8-11H2,1-3H3
InChIKeyGCCZGAQQMRLTEM-UHFFFAOYSA-N
XLogP3.08
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
CID 115552973

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine (CID 115552736) is 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine is Cc1cccc2nc(CCCl)n(CCCN(C)C)c12.
What is the InChIKey of 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is GCCZGAQQMRLTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-12-6-4-7-13-15(12)19(11-5-10-18(2)3)14(17-13)8-9-16/h4,6-7H,5,8-11H2,1-3H3.
What are the key properties of 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 279.81 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 115552736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).