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

C14H19Cl2N3 — CID 104837988

IUPAC1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
SMILESCC(Cl)c1nc2c(Cl)cccc2n1CC(C)N(C)C
InChIInChI=1S/C14H19Cl2N3/c1-9(18(3)4)8-19-12-7-5-6-11(16)13(12)17-14(19)10(2)15/h5-7,9-10H,8H2,1-4H3
InChIKeyOVCBNBWDYCSCLZ-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.94
Rot. Bonds4

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

1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine (PubChem CID 104837988) has the molecular formula C14H19Cl2N3 and a molecular weight of 300.23 g/mol. Its IUPAC name is 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
PubChem CID104837988
Molecular FormulaC14H19Cl2N3
Molecular Weight300.23 g/mol
Exact Mass299.10
IUPAC Name1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
SMILESCC(Cl)c1nc2c(Cl)cccc2n1CC(C)N(C)C
InChIInChI=1S/C14H19Cl2N3/c1-9(18(3)4)8-19-12-7-5-6-11(16)13(12)17-14(19)10(2)15/h5-7,9-10H,8H2,1-4H3
InChIKeyOVCBNBWDYCSCLZ-UHFFFAOYSA-N
XLogP3.94
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.94
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-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole
CID 104838530
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005420
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 104837733
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494147
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838352
4-chloro-2-(1-chloroethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 104838052

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine (CID 104837988) is 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine is CC(Cl)c1nc2c(Cl)cccc2n1CC(C)N(C)C.
What is the InChIKey of 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine?
The InChIKey is OVCBNBWDYCSCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3/c1-9(18(3)4)8-19-12-7-5-6-11(16)13(12)17-14(19)10(2)15/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine?
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine has a molecular weight of 300.23 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 104837988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).