3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine

C15H20Cl3N3 — CID 106037447

IUPAC3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(C)CCCn1c(CCl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H20Cl3N3/c1-10(2)20(3)5-4-6-21-14-8-12(18)11(17)7-13(14)19-15(21)9-16/h7-8,10H,4-6,9H2,1-3H3
InChIKeyDDVWHIPPBQVVQT-UHFFFAOYSA-N
MW348.71 g/mol
LogP4.81
Rot. Bonds6

About 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine

3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine (PubChem CID 106037447) has the molecular formula C15H20Cl3N3 and a molecular weight of 348.71 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
PubChem CID106037447
Molecular FormulaC15H20Cl3N3
Molecular Weight348.71 g/mol
Exact Mass347.07
IUPAC Name3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(C)CCCn1c(CCl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H20Cl3N3/c1-10(2)20(3)5-4-6-21-14-8-12(18)11(17)7-13(14)19-15(21)9-16/h7-8,10H,4-6,9H2,1-3H3
InChIKeyDDVWHIPPBQVVQT-UHFFFAOYSA-N
XLogP4.81
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 54.81
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

3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 55097963
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine
CID 94749196
2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
CID 83203162
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
CID 66112168
4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66088080
5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479149
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 43659969

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine (CID 106037447) is 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine is CC(C)N(C)CCCn1c(CCl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine?
The InChIKey is DDVWHIPPBQVVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl3N3/c1-10(2)20(3)5-4-6-21-14-8-12(18)11(17)7-13(14)19-15(21)9-16/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine?
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine has a molecular weight of 348.71 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 106037447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).