4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile

C15H22N2O — CID 103921571

IUPAC4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile
SMILESCC(NC(CCO)C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O/c1-11(2)15(8-9-18)17-12(3)14-6-4-13(10-16)5-7-14/h4-7,11-12,15,17-18H,8-9H2,1-3H3
InChIKeyPGRGWJTYDKASCY-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.62
Rot. Bonds6

About 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile

4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile (PubChem CID 103921571) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile
PubChem CID103921571
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile
SMILESCC(NC(CCO)C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O/c1-11(2)15(8-9-18)17-12(3)14-6-4-13(10-16)5-7-14/h4-7,11-12,15,17-18H,8-9H2,1-3H3
InChIKeyPGRGWJTYDKASCY-UHFFFAOYSA-N
XLogP2.62
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
5-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzene-1,3-diol
CID 106348788
3-[1-(4-butylphenyl)ethylamino]-4-methylpentan-1-ol
CID 106348700
3-[1-(3,4-difluorophenyl)ethylamino]-4-methylpentan-1-ol
CID 103717148
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
3-methyl-2-[1-(4-propan-2-ylphenyl)ethylamino]butan-1-ol
CID 79254457
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
CID 65055571
3-methyl-2-[1-(4-methylphenyl)ethylamino]butan-1-ol
CID 79253731
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile (CID 103921571) is 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile is CC(NC(CCO)C(C)C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile?
The InChIKey is PGRGWJTYDKASCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(2)15(8-9-18)17-12(3)14-6-4-13(10-16)5-7-14/h4-7,11-12,15,17-18H,8-9H2,1-3H3.
What are the key properties of 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile?
4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile has a molecular weight of 246.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 103921571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).