3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile

C14H11BrN2O — CID 61390106

IUPAC3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2cccc(Br)c2O)c1
InChIInChI=1S/C14H11BrN2O/c15-13-6-2-4-11(14(13)18)9-17-12-5-1-3-10(7-12)8-16/h1-7,17-18H,9H2
InChIKeyRGHLWFUXCLJWDO-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.64
Rot. Bonds3

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

3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile (PubChem CID 61390106) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
PubChem CID61390106
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2cccc(Br)c2O)c1
InChIInChI=1S/C14H11BrN2O/c15-13-6-2-4-11(14(13)18)9-17-12-5-1-3-10(7-12)8-16/h1-7,17-18H,9H2
InChIKeyRGHLWFUXCLJWDO-UHFFFAOYSA-N
XLogP3.64
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.64
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

N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]acetamide
CID 61390209
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile
CID 142621581
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43762467
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 103234348
3-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]benzonitrile
CID 75471136
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 60781205

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile (CID 61390106) is 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile is N#Cc1cccc(NCc2cccc(Br)c2O)c1.
What is the InChIKey of 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile?
The InChIKey is RGHLWFUXCLJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c15-13-6-2-4-11(14(13)18)9-17-12-5-1-3-10(7-12)8-16/h1-7,17-18H,9H2.
What are the key properties of 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile?
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile has a molecular weight of 303.16 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 61390106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).