3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile

C13H17BrN2O — CID 55175690

IUPAC3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
SMILESCC(O)c1ccc(N(C)C(C)CC#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-9(6-7-15)16(3)13-5-4-11(10(2)17)8-12(13)14/h4-5,8-10,17H,6H2,1-3H3
InChIKeyNMROIDUTUSUKRD-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.24
Rot. Bonds4

About 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile

3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile (PubChem CID 55175690) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile.

Molecular Properties

Compound Name3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
PubChem CID55175690
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
SMILESCC(O)c1ccc(N(C)C(C)CC#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-9(6-7-15)16(3)13-5-4-11(10(2)17)8-12(13)14/h4-5,8-10,17H,6H2,1-3H3
InChIKeyNMROIDUTUSUKRD-UHFFFAOYSA-N
XLogP3.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile 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-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661787
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
CID 78940534
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940580
3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
CID 62910033
3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile?
The IUPAC name of 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile (CID 55175690) is 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile.
What is the SMILES notation for 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile?
The canonical SMILES for 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile is CC(O)c1ccc(N(C)C(C)CC#N)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile?
The InChIKey is NMROIDUTUSUKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9(6-7-15)16(3)13-5-4-11(10(2)17)8-12(13)14/h4-5,8-10,17H,6H2,1-3H3.
What are the key properties of 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile?
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile is sourced from PubChem (CID 55175690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).