3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile

C15H13BrN2O — CID 79478848

IUPAC3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
SMILESCOc1cc(NCc2cccc(C#N)c2)ccc1Br
InChIInChI=1S/C15H13BrN2O/c1-19-15-8-13(5-6-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3
InChIKeyAEAQQVGBUBKDPV-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.94
Rot. Bonds4

About 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile

3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile (PubChem CID 79478848) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
PubChem CID79478848
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
SMILESCOc1cc(NCc2cccc(C#N)c2)ccc1Br
InChIInChI=1S/C15H13BrN2O/c1-19-15-8-13(5-6-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3
InChIKeyAEAQQVGBUBKDPV-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile (CID 79478848) is 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile is COc1cc(NCc2cccc(C#N)c2)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile?
The InChIKey is AEAQQVGBUBKDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-19-15-8-13(5-6-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile?
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 79478848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).