3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile

C12H15BrN2O — CID 104695396

IUPAC3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(Br)ccc1O
InChIInChI=1S/C12H15BrN2O/c1-2-11(5-6-14)15-8-9-7-10(13)3-4-12(9)16/h3-4,7,11,15-16H,2,5,8H2,1H3
InChIKeyKXTWIZRVIRQHRY-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.94
Rot. Bonds5

About 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile

3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile (PubChem CID 104695396) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
PubChem CID104695396
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(Br)ccc1O
InChIInChI=1S/C12H15BrN2O/c1-2-11(5-6-14)15-8-9-7-10(13)3-4-12(9)16/h3-4,7,11,15-16H,2,5,8H2,1H3
InChIKeyKXTWIZRVIRQHRY-UHFFFAOYSA-N
XLogP2.94
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile 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

4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
CID 115654872
3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
CID 104695344
3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile
CID 62648012
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
CID 55101793
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
CID 104586902
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
3-(4-bromoanilino)pentanenitrile
CID 43368613

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile (CID 104695396) is 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1cc(Br)ccc1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile?
The InChIKey is KXTWIZRVIRQHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-2-11(5-6-14)15-8-9-7-10(13)3-4-12(9)16/h3-4,7,11,15-16H,2,5,8H2,1H3.
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile?
3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile has a molecular weight of 283.17 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 104695396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).