2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile

C13H18N2O — CID 60873158

IUPAC2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1cccc(OCC)c1
InChIInChI=1S/C13H18N2O/c1-3-8-15-13(10-14)11-6-5-7-12(9-11)16-4-2/h5-7,9,13,15H,3-4,8H2,1-2H3
InChIKeyLPNSGCVUIYFHJS-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds6

About 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile

2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile (PubChem CID 60873158) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
PubChem CID60873158
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1cccc(OCC)c1
InChIInChI=1S/C13H18N2O/c1-3-8-15-13(10-14)11-6-5-7-12(9-11)16-4-2/h5-7,9,13,15H,3-4,8H2,1-2H3
InChIKeyLPNSGCVUIYFHJS-UHFFFAOYSA-N
XLogP2.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887188
2-(3-ethoxyphenyl)-2-(propylamino)ethanol
CID 61056607
2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile
CID 60988045
2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile
CID 54894477
2-(3-ethoxyphenyl)propanenitrile
CID 130134984
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
CID 82019956
2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 112500762
ethyl 2-(3-ethoxyphenyl)-2-(propylamino)acetate
CID 60874093
1-(3-ethoxyphenyl)-N-propylheptan-1-amine
CID 63414677
1-(3-ethoxyphenyl)-3-methoxy-N-propylpropan-1-amine
CID 78991182
4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
CID 63027244
1-(3-ethoxyphenyl)-4-methoxy-N-propylpentan-1-amine
CID 105173198

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile?
The IUPAC name of 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile (CID 60873158) is 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile.
What is the SMILES notation for 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile?
The canonical SMILES for 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile is CCCNC(C#N)c1cccc(OCC)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile?
The InChIKey is LPNSGCVUIYFHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-8-15-13(10-14)11-6-5-7-12(9-11)16-4-2/h5-7,9,13,15H,3-4,8H2,1-2H3.
What are the key properties of 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile?
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile is sourced from PubChem (CID 60873158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).