4-chloro-1-octan-2-ylbenzimidazol-2-amine

C15H22ClN3 — CID 104836976

IUPAC4-chloro-1-octan-2-ylbenzimidazol-2-amine
SMILESCCCCCCC(C)n1c(N)nc2c(Cl)cccc21
InChIInChI=1S/C15H22ClN3/c1-3-4-5-6-8-11(2)19-13-10-7-9-12(16)14(13)18-15(19)17/h7,9-11H,3-6,8H2,1-2H3,(H2,17,18)
InChIKeyOKVJVQGTVQUXFQ-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.80
Rot. Bonds6

About 4-chloro-1-octan-2-ylbenzimidazol-2-amine

4-chloro-1-octan-2-ylbenzimidazol-2-amine (PubChem CID 104836976) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 4-chloro-1-octan-2-ylbenzimidazol-2-amine.

Molecular Properties

Compound Name4-chloro-1-octan-2-ylbenzimidazol-2-amine
PubChem CID104836976
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name4-chloro-1-octan-2-ylbenzimidazol-2-amine
SMILESCCCCCCC(C)n1c(N)nc2c(Cl)cccc21
InChIInChI=1S/C15H22ClN3/c1-3-4-5-6-8-11(2)19-13-10-7-9-12(16)14(13)18-15(19)17/h7,9-11H,3-6,8H2,1-2H3,(H2,17,18)
InChIKeyOKVJVQGTVQUXFQ-UHFFFAOYSA-N
XLogP4.80
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.80
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

4-fluoro-1-octan-2-ylbenzimidazol-2-amine
CID 61480445
4-chloro-1-(4-methylsulfanylbutan-2-yl)benzimidazol-2-amine
CID 113477819
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
4-chloro-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816942
4-chloro-1-[1-(furan-2-yl)propan-2-yl]benzimidazol-2-amine
CID 104836966
4-chloro-1-(1-phenylethyl)benzimidazol-2-amine
CID 104836790
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
CID 104719500
4-chloro-1-(1-cyclohexylpropyl)benzimidazol-2-amine
CID 104837082
4-chloro-1-(dicyclopropylmethyl)benzimidazol-2-amine
CID 113459022
4-chloro-2-(1-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 104838172
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-octan-2-ylbenzimidazol-2-amine?
The IUPAC name of 4-chloro-1-octan-2-ylbenzimidazol-2-amine (CID 104836976) is 4-chloro-1-octan-2-ylbenzimidazol-2-amine.
What is the SMILES notation for 4-chloro-1-octan-2-ylbenzimidazol-2-amine?
The canonical SMILES for 4-chloro-1-octan-2-ylbenzimidazol-2-amine is CCCCCCC(C)n1c(N)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-octan-2-ylbenzimidazol-2-amine?
The InChIKey is OKVJVQGTVQUXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-3-4-5-6-8-11(2)19-13-10-7-9-12(16)14(13)18-15(19)17/h7,9-11H,3-6,8H2,1-2H3,(H2,17,18).
What are the key properties of 4-chloro-1-octan-2-ylbenzimidazol-2-amine?
4-chloro-1-octan-2-ylbenzimidazol-2-amine has a molecular weight of 279.81 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-octan-2-ylbenzimidazol-2-amine is sourced from PubChem (CID 104836976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).