3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile

C13H18N2O — CID 102816897

IUPAC3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
SMILESCCC(CCO)CNc1cccc(C#N)c1
InChIInChI=1S/C13H18N2O/c1-2-11(6-7-16)10-15-13-5-3-4-12(8-13)9-14/h3-5,8,11,15-16H,2,6-7,10H2,1H3
InChIKeyKYPPAMQCZSWCKO-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.38
Rot. Bonds6

About 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile

3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile (PubChem CID 102816897) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
PubChem CID102816897
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
SMILESCCC(CCO)CNc1cccc(C#N)c1
InChIInChI=1S/C13H18N2O/c1-2-11(6-7-16)10-15-13-5-3-4-12(8-13)9-14/h3-5,8,11,15-16H,2,6-7,10H2,1H3
InChIKeyKYPPAMQCZSWCKO-UHFFFAOYSA-N
XLogP2.38
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076
3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318
[3-(2-ethylbutylamino)phenyl]methanol
CID 43715042
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
3-cyano-N-[2-(2-hydroxyethyl)pentyl]benzamide
CID 103722738
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
CID 60721678

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The IUPAC name of 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile (CID 102816897) is 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The canonical SMILES for 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile is CCC(CCO)CNc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The InChIKey is KYPPAMQCZSWCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-11(6-7-16)10-15-13-5-3-4-12(8-13)9-14/h3-5,8,11,15-16H,2,6-7,10H2,1H3.
What are the key properties of 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile is sourced from PubChem (CID 102816897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).