3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile

C15H13BrN2O2 — CID 43722690

IUPAC3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cc(CNc2ccc(C#N)cc2Br)ccc1O
InChIInChI=1S/C15H13BrN2O2/c1-20-15-7-11(3-5-14(15)19)9-18-13-4-2-10(8-17)6-12(13)16/h2-7,18-19H,9H2,1H3
InChIKeyQNQHVKKSUGKCMV-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.65
Rot. Bonds4

About 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile

3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile (PubChem CID 43722690) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
PubChem CID43722690
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cc(CNc2ccc(C#N)cc2Br)ccc1O
InChIInChI=1S/C15H13BrN2O2/c1-20-15-7-11(3-5-14(15)19)9-18-13-4-2-10(8-17)6-12(13)16/h2-7,18-19H,9H2,1H3
InChIKeyQNQHVKKSUGKCMV-UHFFFAOYSA-N
XLogP3.65
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107686003
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
CID 82800949
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
4-[(2-bromo-5-methylanilino)methyl]-2-methoxyphenol
CID 82762170
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(5-bromo-2-methylanilino)methyl]-2-methoxyphenol
CID 43729448

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile (CID 43722690) is 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile is COc1cc(CNc2ccc(C#N)cc2Br)ccc1O.
What is the InChIKey of 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is QNQHVKKSUGKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-20-15-7-11(3-5-14(15)19)9-18-13-4-2-10(8-17)6-12(13)16/h2-7,18-19H,9H2,1H3.
What are the key properties of 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43722690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).