2-bromo-6-(3-hydroxybutylamino)benzonitrile

C11H13BrN2O — CID 114881117

IUPAC2-bromo-6-(3-hydroxybutylamino)benzonitrile
SMILESCC(O)CCNc1cccc(Br)c1C#N
InChIInChI=1S/C11H13BrN2O/c1-8(15)5-6-14-11-4-2-3-10(12)9(11)7-13/h2-4,8,14-15H,5-6H2,1H3
InChIKeySSEOCXSJZNBUSK-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.50
Rot. Bonds4

About 2-bromo-6-(3-hydroxybutylamino)benzonitrile

2-bromo-6-(3-hydroxybutylamino)benzonitrile (PubChem CID 114881117) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-bromo-6-(3-hydroxybutylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-hydroxybutylamino)benzonitrile
PubChem CID114881117
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name2-bromo-6-(3-hydroxybutylamino)benzonitrile
SMILESCC(O)CCNc1cccc(Br)c1C#N
InChIInChI=1S/C11H13BrN2O/c1-8(15)5-6-14-11-4-2-3-10(12)9(11)7-13/h2-4,8,14-15H,5-6H2,1H3
InChIKeySSEOCXSJZNBUSK-UHFFFAOYSA-N
XLogP2.50
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-(3-hydroxybutylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-(3-hydroxypentylamino)benzonitrile
CID 114881411
methyl 2-cyano-3-(3-hydroxybutylamino)benzoate
CID 86818093
2-bromo-6-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 107153383
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409
2-bromo-6-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 114884515
2-(3-bromo-2-cyanoanilino)ethanesulfonamide
CID 114880630
2-bromo-6-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 114880954

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-hydroxybutylamino)benzonitrile?
The IUPAC name of 2-bromo-6-(3-hydroxybutylamino)benzonitrile (CID 114881117) is 2-bromo-6-(3-hydroxybutylamino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-hydroxybutylamino)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-hydroxybutylamino)benzonitrile is CC(O)CCNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(3-hydroxybutylamino)benzonitrile?
The InChIKey is SSEOCXSJZNBUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-8(15)5-6-14-11-4-2-3-10(12)9(11)7-13/h2-4,8,14-15H,5-6H2,1H3.
What are the key properties of 2-bromo-6-(3-hydroxybutylamino)benzonitrile?
2-bromo-6-(3-hydroxybutylamino)benzonitrile has a molecular weight of 269.14 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-hydroxybutylamino)benzonitrile is sourced from PubChem (CID 114881117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).