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

C14H20N2O — CID 107107074

IUPAC2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile
SMILESCCC(CCO)CNc1c(C)cccc1C#N
InChIInChI=1S/C14H20N2O/c1-3-12(7-8-17)10-16-14-11(2)5-4-6-13(14)9-15/h4-6,12,16-17H,3,7-8,10H2,1-2H3
InChIKeyJPWXINZPZNJMEQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.69
Rot. Bonds6

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

2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile (PubChem CID 107107074) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile
PubChem CID107107074
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile
SMILESCCC(CCO)CNc1c(C)cccc1C#N
InChIInChI=1S/C14H20N2O/c1-3-12(7-8-17)10-16-14-11(2)5-4-6-13(14)9-15/h4-6,12,16-17H,3,7-8,10H2,1-2H3
InChIKeyJPWXINZPZNJMEQ-UHFFFAOYSA-N
XLogP2.69
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile
CID 107107231
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
ethyl 2-(2-cyano-6-methylanilino)acetate
CID 107106524
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile
CID 107107180
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
CID 114127699
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile (CID 107107074) is 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile is CCC(CCO)CNc1c(C)cccc1C#N.
What is the InChIKey of 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile?
The InChIKey is JPWXINZPZNJMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-12(7-8-17)10-16-14-11(2)5-4-6-13(14)9-15/h4-6,12,16-17H,3,7-8,10H2,1-2H3.
What are the key properties of 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile?
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 107107074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).