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

C14H11BrN2O — CID 61390093

IUPAC2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1cccc(Br)c1O
InChIInChI=1S/C14H11BrN2O/c15-12-6-3-5-11(14(12)18)9-17-13-7-2-1-4-10(13)8-16/h1-7,17-18H,9H2
InChIKeyCYPDRAQPRDMIPN-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.64
Rot. Bonds3

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

2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile (PubChem CID 61390093) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
PubChem CID61390093
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1cccc(Br)c1O
InChIInChI=1S/C14H11BrN2O/c15-12-6-3-5-11(14(12)18)9-17-13-7-2-1-4-10(13)8-16/h1-7,17-18H,9H2
InChIKeyCYPDRAQPRDMIPN-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

2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61317436
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
2-bromo-6-[(2-propan-2-ylanilino)methyl]phenol
CID 61390242
2-bromo-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 61390986
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
2-bromo-6-[[2-(ethoxymethyl)anilino]methyl]phenol
CID 61391843
2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390902
2-bromo-6-[[2-(2-methoxyethyl)anilino]methyl]phenol
CID 102847681
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
CID 114256858

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile (CID 61390093) is 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile is N#Cc1ccccc1NCc1cccc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile?
The InChIKey is CYPDRAQPRDMIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c15-12-6-3-5-11(14(12)18)9-17-13-7-2-1-4-10(13)8-16/h1-7,17-18H,9H2.
What are the key properties of 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile?
2-[(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 2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 61390093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).