2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine

C12H15Cl2N3 — CID 43659933

IUPAC2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1c(CCl)nc2cccc(Cl)c21
InChIInChI=1S/C12H15Cl2N3/c1-16(2)6-7-17-11(8-13)15-10-5-3-4-9(14)12(10)17/h3-5H,6-8H2,1-2H3
InChIKeyVVKVPXVIDHTEPR-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.99
Rot. Bonds4

About 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine

2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine (PubChem CID 43659933) has the molecular formula C12H15Cl2N3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
PubChem CID43659933
Molecular FormulaC12H15Cl2N3
Molecular Weight272.18 g/mol
Exact Mass271.06
IUPAC Name2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1c(CCl)nc2cccc(Cl)c21
InChIInChI=1S/C12H15Cl2N3/c1-16(2)6-7-17-11(8-13)15-10-5-3-4-9(14)12(10)17/h3-5H,6-8H2,1-2H3
InChIKeyVVKVPXVIDHTEPR-UHFFFAOYSA-N
XLogP2.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.99
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

7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole
CID 43659958
7-chloro-2-(chloromethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole
CID 79234541
7-chloro-2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole
CID 63827569
4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326545
7-chloro-2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]benzimidazole
CID 107164720
7-chloro-2-(chloromethyl)-1-(thiophen-2-ylmethyl)benzimidazole
CID 43661018
4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 79238246
2-[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]-N,N-dimethylethanamine
CID 79292139
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666503
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
2-[2-(2-chloroethyl)imidazo[4,5-c]quinolin-1-yl]-N,N-dimethylethanamine
CID 103964573
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine
CID 106004805

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine (CID 43659933) is 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1c(CCl)nc2cccc(Cl)c21.
What is the InChIKey of 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is VVKVPXVIDHTEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3/c1-16(2)6-7-17-11(8-13)15-10-5-3-4-9(14)12(10)17/h3-5H,6-8H2,1-2H3.
What are the key properties of 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 272.18 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 43659933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).