4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline

C15H14BrN3 — CID 756794

IUPAC4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILESCn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C15H14BrN3/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(16)7-9-12/h2-9,17H,10H2,1H3
InChIKeyDAMPPXDFGMIGTC-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.95
Rot. Bonds3

About 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline

4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (PubChem CID 756794) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
PubChem CID756794
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILESCn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C15H14BrN3/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(16)7-9-12/h2-9,17H,10H2,1H3
InChIKeyDAMPPXDFGMIGTC-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (CID 756794) is 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline is Cn1c(CNc2ccc(Br)cc2)nc2ccccc21.
What is the InChIKey of 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is DAMPPXDFGMIGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(16)7-9-12/h2-9,17H,10H2,1H3.
What are the key properties of 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 316.20 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 756794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).