[2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine

C15H14BrN3 — CID 79004404

IUPAC[2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine
SMILESCc1cc(Br)ccc1-c1nc2ccc(CN)cc2[nH]1
InChIInChI=1S/C15H14BrN3/c1-9-6-11(16)3-4-12(9)15-18-13-5-2-10(8-17)7-14(13)19-15/h2-7H,8,17H2,1H3,(H,18,19)
InChIKeyZELAPFBYGOCEFM-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.76
Rot. Bonds2

About [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine

[2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine (PubChem CID 79004404) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine
PubChem CID79004404
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name[2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine
SMILESCc1cc(Br)ccc1-c1nc2ccc(CN)cc2[nH]1
InChIInChI=1S/C15H14BrN3/c1-9-6-11(16)3-4-12(9)15-18-13-5-2-10(8-17)7-14(13)19-15/h2-7H,8,17H2,1H3,(H,18,19)
InChIKeyZELAPFBYGOCEFM-UHFFFAOYSA-N
XLogP3.76
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine?
The IUPAC name of [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine (CID 79004404) is [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine.
What is the SMILES notation for [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine?
The canonical SMILES for [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine is Cc1cc(Br)ccc1-c1nc2ccc(CN)cc2[nH]1.
What is the InChIKey of [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine?
The InChIKey is ZELAPFBYGOCEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-9-6-11(16)3-4-12(9)15-18-13-5-2-10(8-17)7-14(13)19-15/h2-7H,8,17H2,1H3,(H,18,19).
What are the key properties of [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine?
[2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine has a molecular weight of 316.20 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine is sourced from PubChem (CID 79004404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).