4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile

C16H15BrN2O — CID 61390878

IUPAC4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile
SMILESCC(NCc1cccc(Br)c1O)c1ccc(C#N)cc1
InChIInChI=1S/C16H15BrN2O/c1-11(13-7-5-12(9-18)6-8-13)19-10-14-3-2-4-15(17)16(14)20/h2-8,11,19-20H,10H2,1H3
InChIKeyIAUTZCHDPQMZAM-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.88
Rot. Bonds4

About 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile

4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile (PubChem CID 61390878) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile
PubChem CID61390878
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile
SMILESCC(NCc1cccc(Br)c1O)c1ccc(C#N)cc1
InChIInChI=1S/C16H15BrN2O/c1-11(13-7-5-12(9-18)6-8-13)19-10-14-3-2-4-15(17)16(14)20/h2-8,11,19-20H,10H2,1H3
InChIKeyIAUTZCHDPQMZAM-UHFFFAOYSA-N
XLogP3.88
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81350041
4-[1-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile
CID 43191524
4-[1-[(2-chlorophenyl)methylamino]ethyl]benzonitrile
CID 43192680
2-bromo-6-[[1-(3-chlorophenyl)ethylamino]methyl]phenol
CID 61390650
2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
CID 61391638
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile
CID 61402110
2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
2-methyl-6-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]phenol
CID 115904447
2-bromo-6-[(1-cyclopropylethylamino)methyl]phenol
CID 61390496
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile (CID 61390878) is 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile is CC(NCc1cccc(Br)c1O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile?
The InChIKey is IAUTZCHDPQMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11(13-7-5-12(9-18)6-8-13)19-10-14-3-2-4-15(17)16(14)20/h2-8,11,19-20H,10H2,1H3.
What are the key properties of 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile?
4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-bromo-2-hydroxyphenyl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 61390878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).