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

C16H15BrN2O — CID 60917854

IUPAC3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-20-16-6-5-14(8-15(16)17)11-19-10-13-4-2-3-12(7-13)9-18/h2-8,19H,10-11H2,1H3
InChIKeyUKJQSWXWFXMXIU-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.62
Rot. Bonds5

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

3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 60917854) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
PubChem CID60917854
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-20-16-6-5-14(8-15(16)17)11-19-10-13-4-2-3-12(7-13)9-18/h2-8,19H,10-11H2,1H3
InChIKeyUKJQSWXWFXMXIU-UHFFFAOYSA-N
XLogP3.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile
CID 104646106
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile (CID 60917854) is 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile is COc1ccc(CNCc2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is UKJQSWXWFXMXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-20-16-6-5-14(8-15(16)17)11-19-10-13-4-2-3-12(7-13)9-18/h2-8,19H,10-11H2,1H3.
What are the key properties of 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile?
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60917854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).