5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile

C15H13BrN2O — CID 65336149

IUPAC5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C15H13BrN2O/c1-19-15-7-2-11(8-12(15)9-17)10-18-14-5-3-13(16)4-6-14/h2-8,18H,10H2,1H3
InChIKeyWWMPWTXNXRFFAO-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.94
Rot. Bonds4

About 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile

5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65336149) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
PubChem CID65336149
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C15H13BrN2O/c1-19-15-7-2-11(8-12(15)9-17)10-18-14-5-3-13(16)4-6-14/h2-8,18H,10H2,1H3
InChIKeyWWMPWTXNXRFFAO-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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Related Compounds

5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65336582
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106786848
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile (CID 65336149) is 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2ccc(Br)cc2)cc1C#N.
What is the InChIKey of 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is WWMPWTXNXRFFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-19-15-7-2-11(8-12(15)9-17)10-18-14-5-3-13(16)4-6-14/h2-8,18H,10H2,1H3.
What are the key properties of 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile?
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile 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 5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65336149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).