3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile

C14H20N2O — CID 113499592

IUPAC3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile
SMILESCC(O)CCN(C)C(CC#N)c1ccccc1
InChIInChI=1S/C14H20N2O/c1-12(17)9-11-16(2)14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14,17H,8-9,11H2,1-2H3
InChIKeyWTKHISGYANETGQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.34
Rot. Bonds6

About 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile

3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile (PubChem CID 113499592) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile
PubChem CID113499592
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile
SMILESCC(O)CCN(C)C(CC#N)c1ccccc1
InChIInChI=1S/C14H20N2O/c1-12(17)9-11-16(2)14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14,17H,8-9,11H2,1-2H3
InChIKeyWTKHISGYANETGQ-UHFFFAOYSA-N
XLogP2.34
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-methoxyethyl(methyl)amino]-3-phenylpropanenitrile
CID 62778735
methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate
CID 62778555
3-(dipropylamino)-3-phenylpropanenitrile
CID 55117965
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-phenylpropanenitrile
CID 105414729
3-(dibutylamino)-3-phenylpropanenitrile
CID 62779901
2-[(2-cyano-1-phenylethyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 62778905
4-(dimethylamino)-4-phenylbutanenitrile
CID 116910022
1-[(3-amino-1-phenylpropyl)-methylamino]propan-2-ol
CID 62779714
(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile
CID 102152439
N-(1-cyanopropan-2-yl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 103687130
N-(3-hydroxybutyl)-N-methyl-2,2-diphenylacetamide
CID 111695707
N,N'-dimethyl-N-(3-methylbutyl)-1-phenylethane-1,2-diamine
CID 62462209

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile?
The IUPAC name of 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile (CID 113499592) is 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile is CC(O)CCN(C)C(CC#N)c1ccccc1.
What is the InChIKey of 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile?
The InChIKey is WTKHISGYANETGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12(17)9-11-16(2)14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14,17H,8-9,11H2,1-2H3.
What are the key properties of 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile?
3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile is sourced from PubChem (CID 113499592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).