3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine

C14H19BrClN3 — CID 65346458

IUPAC3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)n1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C14H19BrClN3/c1-10(6-7-18(2)3)19-13-8-11(15)4-5-12(13)17-14(19)9-16/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyIZDQRKHOATWNKX-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.05
Rot. Bonds5

About 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine

3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 65346458) has the molecular formula C14H19BrClN3 and a molecular weight of 344.68 g/mol. Its IUPAC name is 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
PubChem CID65346458
Molecular FormulaC14H19BrClN3
Molecular Weight344.68 g/mol
Exact Mass343.05
IUPAC Name3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)n1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C14H19BrClN3/c1-10(6-7-18(2)3)19-13-8-11(15)4-5-12(13)17-14(19)9-16/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyIZDQRKHOATWNKX-UHFFFAOYSA-N
XLogP4.05
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346460
6-bromo-2-(chloromethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 65346159
3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66081844
6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole
CID 65346599
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine
CID 81136098
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950661
2-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 65346330
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 65346044
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
6-bromo-2-(chloromethyl)-1-(dicyclopropylmethyl)benzimidazole
CID 65346411
5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
CID 43660026
6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole
CID 65345209

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine (CID 65346458) is 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine is CC(CCN(C)C)n1c(CCl)nc2ccc(Br)cc21.
What is the InChIKey of 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is IZDQRKHOATWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN3/c1-10(6-7-18(2)3)19-13-8-11(15)4-5-12(13)17-14(19)9-16/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 344.68 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 65346458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).