2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

C13H17Cl2N3 — CID 82950661

IUPAC2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)n1c(CCl)nc2ccc(Cl)cc21
InChIInChI=1S/C13H17Cl2N3/c1-9(8-17(2)3)18-12-6-10(15)4-5-11(12)16-13(18)7-14/h4-6,9H,7-8H2,1-3H3
InChIKeyUHVWSLGLWHQYFY-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.55
Rot. Bonds4

About 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 82950661) has the molecular formula C13H17Cl2N3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID82950661
Molecular FormulaC13H17Cl2N3
Molecular Weight286.21 g/mol
Exact Mass285.08
IUPAC Name2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)n1c(CCl)nc2ccc(Cl)cc21
InChIInChI=1S/C13H17Cl2N3/c1-9(8-17(2)3)18-12-6-10(15)4-5-11(12)16-13(18)7-14/h4-6,9H,7-8H2,1-3H3
InChIKeyUHVWSLGLWHQYFY-UHFFFAOYSA-N
XLogP3.55
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.55
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

6-chloro-2-(chloromethyl)-1-(3-ethylpentan-2-yl)benzimidazole
CID 113316375
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950751
6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 115471186
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576
6-chloro-2-(2-chloroethyl)-1-(4-methylpentan-2-yl)benzimidazole
CID 113316284
6-chloro-2-(chloromethyl)-1-hexan-3-ylbenzimidazole
CID 113316350
6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
CID 115471272
3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346458
6-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827
1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 113316328
6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
CID 113316386
2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole
CID 106389175

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (CID 82950661) is 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is CC(CN(C)C)n1c(CCl)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is UHVWSLGLWHQYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3/c1-9(8-17(2)3)18-12-6-10(15)4-5-11(12)16-13(18)7-14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 82950661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).