3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile

C13H18N2O — CID 62647469

IUPAC3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile
SMILESCCC(CC#N)NC(C)c1cccc(O)c1
InChIInChI=1S/C13H18N2O/c1-3-12(7-8-14)15-10(2)11-5-4-6-13(16)9-11/h4-6,9-10,12,15-16H,3,7H2,1-2H3
InChIKeyOWFIGUGTDOUHQV-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.74
Rot. Bonds5

About 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile

3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile (PubChem CID 62647469) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile
PubChem CID62647469
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile
SMILESCCC(CC#N)NC(C)c1cccc(O)c1
InChIInChI=1S/C13H18N2O/c1-3-12(7-8-14)15-10(2)11-5-4-6-13(16)9-11/h4-6,9-10,12,15-16H,3,7H2,1-2H3
InChIKeyOWFIGUGTDOUHQV-UHFFFAOYSA-N
XLogP2.74
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxyphenyl)butanenitrile
CID 77440133
3-[[(1R)-1-pyridin-3-ylethyl]amino]pentanenitrile
CID 81405126
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
CID 81360191
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[1-[1-(4-bromophenyl)propylamino]ethyl]phenol
CID 43692345
3-[1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenol
CID 107860727
3-[1-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]ethyl]phenol
CID 43751770
3-[1-(4-butylphenyl)ethylamino]pentanenitrile
CID 62648001
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
3-fluoro-2-(3-hydroxyphenyl)propanenitrile
CID 131606676
3-[1-(4-hydroxyphenyl)propan-2-ylamino]pentanenitrile
CID 113322888
3-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentanenitrile
CID 81383586

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile?
The IUPAC name of 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile (CID 62647469) is 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile is CCC(CC#N)NC(C)c1cccc(O)c1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile?
The InChIKey is OWFIGUGTDOUHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-12(7-8-14)15-10(2)11-5-4-6-13(16)9-11/h4-6,9-10,12,15-16H,3,7H2,1-2H3.
What are the key properties of 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile?
3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile is sourced from PubChem (CID 62647469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).