4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile

C15H22N2O — CID 43295785

IUPAC4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile
SMILESCCC(C)CN(C)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O/c1-4-12(2)10-17(3)11-15(18)14-7-5-13(9-16)6-8-14/h5-8,12,15,18H,4,10-11H2,1-3H3
InChIKeyBMPDUFIWTUFFIR-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.57
Rot. Bonds6

About 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile

4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile (PubChem CID 43295785) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile
PubChem CID43295785
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile
SMILESCCC(C)CN(C)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O/c1-4-12(2)10-17(3)11-15(18)14-7-5-13(9-16)6-8-14/h5-8,12,15,18H,4,10-11H2,1-3H3
InChIKeyBMPDUFIWTUFFIR-UHFFFAOYSA-N
XLogP2.57
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021
4-[2-[cyclobutylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 62861851
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
4-[2-[1-cyclopropylethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 43569122
4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile
CID 43528196
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
CID 43288643
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
1-(3-aminophenyl)-2-[methyl(2-methylbutyl)amino]ethanol
CID 62265077
4-[1-hydroxy-2-[2-methoxyethyl(propan-2-yl)amino]ethyl]benzonitrile
CID 82951565
4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile
CID 79314734
4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile
CID 63712020

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile (CID 43295785) is 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile is CCC(C)CN(C)CC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile?
The InChIKey is BMPDUFIWTUFFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-12(2)10-17(3)11-15(18)14-7-5-13(9-16)6-8-14/h5-8,12,15,18H,4,10-11H2,1-3H3.
What are the key properties of 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile has a molecular weight of 246.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 43295785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).