4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine

C14H18BrN3 — CID 18379827

IUPAC4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine
SMILESNc1ccc2ncn(CC3CCCCC3)c2c1Br
InChIInChI=1S/C14H18BrN3/c15-13-11(16)6-7-12-14(13)18(9-17-12)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8,16H2
InChIKeyMNWXSQBNYIFIFO-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.96
Rot. Bonds2

About 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine

4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine (PubChem CID 18379827) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine
PubChem CID18379827
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine
SMILESNc1ccc2ncn(CC3CCCCC3)c2c1Br
InChIInChI=1S/C14H18BrN3/c15-13-11(16)6-7-12-14(13)18(9-17-12)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8,16H2
InChIKeyMNWXSQBNYIFIFO-UHFFFAOYSA-N
XLogP3.96
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine?
The IUPAC name of 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine (CID 18379827) is 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine.
What is the SMILES notation for 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine?
The canonical SMILES for 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine is Nc1ccc2ncn(CC3CCCCC3)c2c1Br.
What is the InChIKey of 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine?
The InChIKey is MNWXSQBNYIFIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c15-13-11(16)6-7-12-14(13)18(9-17-12)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8,16H2.
What are the key properties of 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine?
4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine has a molecular weight of 308.22 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(cyclohexylmethyl)benzimidazol-5-amine is sourced from PubChem (CID 18379827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).