3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile

C17H17BrN2O — CID 63444091

IUPAC3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
SMILESCCCOc1cccc(CNc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C17H17BrN2O/c1-2-8-21-15-5-3-4-14(9-15)12-20-17-7-6-13(11-19)10-16(17)18/h3-7,9-10,20H,2,8,12H2,1H3
InChIKeyNUVFFHWUBXRJIX-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.72
Rot. Bonds6

About 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile

3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile (PubChem CID 63444091) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
PubChem CID63444091
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
SMILESCCCOc1cccc(CNc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C17H17BrN2O/c1-2-8-21-15-5-3-4-14(9-15)12-20-17-7-6-13(11-19)10-16(17)18/h3-7,9-10,20H,2,8,12H2,1H3
InChIKeyNUVFFHWUBXRJIX-UHFFFAOYSA-N
XLogP4.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-propoxyanilino)methyl]benzonitrile
CID 43435811
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide
CID 133409033
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-[(2-bromo-4-cyanoanilino)methyl]benzamide
CID 63276987
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
3-bromo-4-(propylamino)benzonitrile
CID 43722910
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile
CID 60934911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile (CID 63444091) is 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile is CCCOc1cccc(CNc2ccc(C#N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile?
The InChIKey is NUVFFHWUBXRJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-2-8-21-15-5-3-4-14(9-15)12-20-17-7-6-13(11-19)10-16(17)18/h3-7,9-10,20H,2,8,12H2,1H3.
What are the key properties of 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile?
3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 63444091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).