3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine

C15H21Cl2N3 — CID 104837887

IUPAC3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)n1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C15H21Cl2N3/c1-11(8-10-19(2)3)20-13-6-4-5-12(17)15(13)18-14(20)7-9-16/h4-6,11H,7-10H2,1-3H3
InChIKeyRNIPFNDSMDRMGM-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.98
Rot. Bonds6

About 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine

3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 104837887) has the molecular formula C15H21Cl2N3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
PubChem CID104837887
Molecular FormulaC15H21Cl2N3
Molecular Weight314.26 g/mol
Exact Mass313.11
IUPAC Name3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)n1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C15H21Cl2N3/c1-11(8-10-19(2)3)20-13-6-4-5-12(17)15(13)18-14(20)7-9-16/h4-6,11H,7-10H2,1-3H3
InChIKeyRNIPFNDSMDRMGM-UHFFFAOYSA-N
XLogP3.98
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.98
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

4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838349
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
4-chloro-2-(2-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 104838313
4-chloro-2-(2-chloroethyl)-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 104838120
2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
CID 104719527
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346460
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838350
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
CID 104719626

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine (CID 104837887) is 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine is CC(CCN(C)C)n1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is RNIPFNDSMDRMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3/c1-11(8-10-19(2)3)20-13-6-4-5-12(17)15(13)18-14(20)7-9-16/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine?
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 314.26 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 104837887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).