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

C13H17Cl2N3 — CID 104838576

IUPAC2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C13H17Cl2N3/c1-9(8-17(2)3)18-11-6-4-5-10(15)13(11)16-12(18)7-14/h4-6,9H,7-8H2,1-3H3
InChIKeyTVBPPVRLWODLOW-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.55
Rot. Bonds4

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

2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 104838576) has the molecular formula C13H17Cl2N3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID104838576
Molecular FormulaC13H17Cl2N3
Molecular Weight286.21 g/mol
Exact Mass285.08
IUPAC Name2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC(CN(C)C)n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C13H17Cl2N3/c1-9(8-17(2)3)18-11-6-4-5-10(15)13(11)16-12(18)7-14/h4-6,9H,7-8H2,1-3H3
InChIKeyTVBPPVRLWODLOW-UHFFFAOYSA-N
XLogP3.55
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.55
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

1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838350
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 104837887
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950661
4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole
CID 104837884
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838349
2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
CID 104719527
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
4-chloro-2-(1-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 104838172
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (CID 104838576) is 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is CC(CN(C)C)n1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is TVBPPVRLWODLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3/c1-9(8-17(2)3)18-11-6-4-5-10(15)13(11)16-12(18)7-14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 104838576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).