2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile

C14H12BrN3O — CID 114887473

IUPAC2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NCc1cc(N)ccc1O
InChIInChI=1S/C14H12BrN3O/c15-12-2-1-3-13(11(12)7-16)18-8-9-6-10(17)4-5-14(9)19/h1-6,18-19H,8,17H2
InChIKeyGBJCVYGPYLLYBO-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.22
Rot. Bonds3

About 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile

2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile (PubChem CID 114887473) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile
PubChem CID114887473
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NCc1cc(N)ccc1O
InChIInChI=1S/C14H12BrN3O/c15-12-2-1-3-13(11(12)7-16)18-8-9-6-10(17)4-5-14(9)19/h1-6,18-19H,8,17H2
InChIKeyGBJCVYGPYLLYBO-UHFFFAOYSA-N
XLogP3.22
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-hydroxyphenyl)methylamino]-3-methylbenzonitrile
CID 107110143
2-bromo-6-[(2,4-difluorophenyl)methylamino]benzonitrile
CID 114880935
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
CID 114881040
2-bromo-6-[(4-methyl-3-pyridinyl)methylamino]benzonitrile
CID 114956144
4-amino-2-[[4-amino-2-(2-hydroxyethyl)anilino]methyl]phenol
CID 23437250
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
CID 114880674
2-[(5-amino-2-hydroxyphenyl)methylamino]-N-methylbenzenesulfonamide
CID 60874920
4-[(5-amino-2-hydroxyphenyl)methylamino]-2-bromobenzamide
CID 107281125
2-[(2-bromoanilino)methyl]phenol;hydrochloride
CID 126460187
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile?
The IUPAC name of 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile (CID 114887473) is 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile.
What is the SMILES notation for 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile?
The canonical SMILES for 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile is N#Cc1c(Br)cccc1NCc1cc(N)ccc1O.
What is the InChIKey of 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile?
The InChIKey is GBJCVYGPYLLYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-12-2-1-3-13(11(12)7-16)18-8-9-6-10(17)4-5-14(9)19/h1-6,18-19H,8,17H2.
What are the key properties of 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile?
2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-hydroxyphenyl)methylamino]-6-bromobenzonitrile is sourced from PubChem (CID 114887473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).