3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile

C16H23FN2O — CID 111496675

IUPAC3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
SMILESCC(C)CCN(CCC#N)CC(O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O/c1-13(2)8-11-19(10-3-9-18)12-16(20)14-4-6-15(17)7-5-14/h4-7,13,16,20H,3,8,10-12H2,1-2H3
InChIKeyINMUTTGDFMOVEI-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.12
Rot. Bonds8

About 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile

3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile (PubChem CID 111496675) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
PubChem CID111496675
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
SMILESCC(C)CCN(CCC#N)CC(O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O/c1-13(2)8-11-19(10-3-9-18)12-16(20)14-4-6-15(17)7-5-14/h4-7,13,16,20H,3,8,10-12H2,1-2H3
InChIKeyINMUTTGDFMOVEI-UHFFFAOYSA-N
XLogP3.12
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile 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-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
CID 110912728
2-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 82215871
3-[ethyl(propyl)amino]-1-(4-fluorophenyl)propan-1-ol
CID 55099258
(1R)-2-[butyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 95170921
methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate
CID 111757432
3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
CID 111634222
3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile
CID 62265917
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]-N,N-dimethylacetamide
CID 111462207
2-[cyclopropylmethyl(propyl)amino]-1-(4-fluorophenyl)ethanol
CID 110883262
1-(4-fluorophenyl)-3-methylbutan-1-ol
CID 60797473
2-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-1-phenylethanol
CID 42836977
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
CID 55016997

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile (CID 111496675) is 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile is CC(C)CCN(CCC#N)CC(O)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile?
The InChIKey is INMUTTGDFMOVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-13(2)8-11-19(10-3-9-18)12-16(20)14-4-6-15(17)7-5-14/h4-7,13,16,20H,3,8,10-12H2,1-2H3.
What are the key properties of 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile?
3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile has a molecular weight of 278.37 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile is sourced from PubChem (CID 111496675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).