3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

C14H19Cl2N3 — CID 43666503

IUPAC3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC(Cl)c1nc2cccc(Cl)c2n1CCCN(C)C
InChIInChI=1S/C14H19Cl2N3/c1-10(15)14-17-12-7-4-6-11(16)13(12)19(14)9-5-8-18(2)3/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyOAQQGAPRYMNHIZ-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.94
Rot. Bonds5

About 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 43666503) has the molecular formula C14H19Cl2N3 and a molecular weight of 300.23 g/mol. Its IUPAC name is 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID43666503
Molecular FormulaC14H19Cl2N3
Molecular Weight300.23 g/mol
Exact Mass299.10
IUPAC Name3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC(Cl)c1nc2cccc(Cl)c2n1CCCN(C)C
InChIInChI=1S/C14H19Cl2N3/c1-10(15)14-17-12-7-4-6-11(16)13(12)19(14)9-5-8-18(2)3/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyOAQQGAPRYMNHIZ-UHFFFAOYSA-N
XLogP3.94
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

7-chloro-2-(1-chloroethyl)-1-pentylbenzimidazole
CID 43666215
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine
CID 106004805
7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959987
4-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863795
5-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240470
7-chloro-2-[(1S)-1-chloroethyl]-1-ethylbenzimidazole
CID 93303287
7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole
CID 82944116
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)benzimidazole
CID 63544860
4-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]morpholine
CID 43666388
7-chloro-2-(1-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 55221624
7-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 43666114
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667669

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (CID 43666503) is 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is CC(Cl)c1nc2cccc(Cl)c2n1CCCN(C)C.
What is the InChIKey of 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is OAQQGAPRYMNHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3/c1-10(15)14-17-12-7-4-6-11(16)13(12)19(14)9-5-8-18(2)3/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 300.23 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 43666503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).