4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine

C15H21Cl2N3 — CID 94749196

IUPAC4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine
SMILESCC(C)Cc1nc2cc(Cl)c(Cl)cc2n1CCCCN
InChIInChI=1S/C15H21Cl2N3/c1-10(2)7-15-19-13-8-11(16)12(17)9-14(13)20(15)6-4-3-5-18/h8-10H,3-7,18H2,1-2H3
InChIKeyATFJELZAVHJIPO-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.28
Rot. Bonds6

About 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine

4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine (PubChem CID 94749196) has the molecular formula C15H21Cl2N3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine
PubChem CID94749196
Molecular FormulaC15H21Cl2N3
Molecular Weight314.26 g/mol
Exact Mass313.11
IUPAC Name4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine
SMILESCC(C)Cc1nc2cc(Cl)c(Cl)cc2n1CCCCN
InChIInChI=1S/C15H21Cl2N3/c1-10(2)7-15-19-13-8-11(16)12(17)9-14(13)20(15)6-4-3-5-18/h8-10H,3-7,18H2,1-2H3
InChIKeyATFJELZAVHJIPO-UHFFFAOYSA-N
XLogP4.28
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]ethoxy]ethanamine
CID 82146164
3-(5,6-dichloro-2-pentan-3-ylbenzimidazol-1-yl)propan-1-amine
CID 94749172
2-[5,6-dichloro-2-(methoxymethyl)benzimidazol-1-yl]ethanamine
CID 82146026
3-[5-amino-2-(2-methylpropyl)benzimidazol-1-yl]propan-1-ol
CID 43912232
5,6-dichloro-1-[4-(5,6-dichloro-2-methylbenzimidazol-1-yl)butyl]-2-methylbenzimidazole
CID 91737844
3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide
CID 82149895
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037447
1-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]-2-methylpropan-2-amine
CID 82146166
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099
2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
CID 83203162
2-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]acetic acid
CID 62804398
3-[[1-(5-aminopentyl)-5,6-dichlorobenzimidazol-2-yl]methyl]-N-hydroxybenzamide
CID 158964291

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine (CID 94749196) is 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine is CC(C)Cc1nc2cc(Cl)c(Cl)cc2n1CCCCN.
What is the InChIKey of 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine?
The InChIKey is ATFJELZAVHJIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3/c1-10(2)7-15-19-13-8-11(16)12(17)9-14(13)20(15)6-4-3-5-18/h8-10H,3-7,18H2,1-2H3.
What are the key properties of 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine?
4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine has a molecular weight of 314.26 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine is sourced from PubChem (CID 94749196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).