3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline

C16H15Cl2N3 — CID 115471786

IUPAC3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-n2c(CCl)nc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H15Cl2N3/c1-20(2)12-4-3-5-13(9-12)21-15-8-11(18)6-7-14(15)19-16(21)10-17/h3-9H,10H2,1-2H3
InChIKeyFHYDNJRHBJXZFC-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.48
Rot. Bonds3

About 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline

3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline (PubChem CID 115471786) has the molecular formula C16H15Cl2N3 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline
PubChem CID115471786
Molecular FormulaC16H15Cl2N3
Molecular Weight320.22 g/mol
Exact Mass319.06
IUPAC Name3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-n2c(CCl)nc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H15Cl2N3/c1-20(2)12-4-3-5-13(9-12)21-15-8-11(18)6-7-14(15)19-16(21)10-17/h3-9H,10H2,1-2H3
InChIKeyFHYDNJRHBJXZFC-UHFFFAOYSA-N
XLogP4.48
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.48
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-methoxyphenyl)benzimidazole
CID 115470981
3-[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]-N,N-dimethylaniline
CID 115378883
1-(3-bromo-4-chlorophenyl)-6-chloro-2-(chloromethyl)benzimidazole
CID 115471721
6-chloro-2-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)benzimidazole
CID 114840293
5-chloro-2-(chloromethyl)-1-(3-fluorophenyl)benzimidazole
CID 43659691
5-chloro-2-(chloromethyl)-1-(3-iodophenyl)benzimidazole
CID 43659702
2-(chloromethyl)-1-(3-chlorophenyl)-5-fluorobenzimidazole
CID 43660375
5,6-dichloro-1-[3-(dimethylamino)phenyl]benzimidazol-2-amine
CID 115378675
1-[3-(dimethylamino)phenyl]-2-ethylbenzimidazol-5-amine
CID 115379112
2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile
CID 115471435
6-chloro-2-(chloromethyl)-1-(2,4,6-trifluorophenyl)benzimidazole
CID 115471671
6-bromo-2-(chloromethyl)-1-(4-chlorophenyl)benzimidazole
CID 65344978

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline (CID 115471786) is 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline is CN(C)c1cccc(-n2c(CCl)nc3ccc(Cl)cc32)c1.
What is the InChIKey of 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline?
The InChIKey is FHYDNJRHBJXZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3/c1-20(2)12-4-3-5-13(9-12)21-15-8-11(18)6-7-14(15)19-16(21)10-17/h3-9H,10H2,1-2H3.
What are the key properties of 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline?
3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline has a molecular weight of 320.22 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 115471786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).