2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile

C15H22N2O — CID 115130526

IUPAC2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile
SMILESCCOc1ccc(CCN(C)C(C)C#N)cc1C
InChIInChI=1S/C15H22N2O/c1-5-18-15-7-6-14(10-12(15)2)8-9-17(4)13(3)11-16/h6-7,10,13H,5,8-9H2,1-4H3
InChIKeyTYFJNJPWMSTHFL-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.78
Rot. Bonds6

About 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile

2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile (PubChem CID 115130526) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile.

Molecular Properties

Compound Name2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile
PubChem CID115130526
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile
SMILESCCOc1ccc(CCN(C)C(C)C#N)cc1C
InChIInChI=1S/C15H22N2O/c1-5-18-15-7-6-14(10-12(15)2)8-9-17(4)13(3)11-16/h6-7,10,13H,5,8-9H2,1-4H3
InChIKeyTYFJNJPWMSTHFL-UHFFFAOYSA-N
XLogP2.78
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile
CID 115130268
2-(4-ethoxy-3-methylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259024
2-[methyl-[2-[4-(2-methylpropyl)phenyl]ethyl]amino]propanenitrile
CID 115130496
4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
CID 115236050
4-(4-ethoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 116924946
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98783803
4-(4-ethoxy-3-methylphenyl)-2-methylbutan-2-amine
CID 96659154
3-(4-ethoxy-3-methylphenyl)-N-methylpropan-1-amine
CID 95439947
3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol
CID 115225008
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
1-(4-ethoxy-3-methylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260951

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile?
The IUPAC name of 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile (CID 115130526) is 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile.
What is the SMILES notation for 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile?
The canonical SMILES for 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile is CCOc1ccc(CCN(C)C(C)C#N)cc1C.
What is the InChIKey of 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile?
The InChIKey is TYFJNJPWMSTHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-18-15-7-6-14(10-12(15)2)8-9-17(4)13(3)11-16/h6-7,10,13H,5,8-9H2,1-4H3.
What are the key properties of 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile?
2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile has a molecular weight of 246.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]propanenitrile is sourced from PubChem (CID 115130526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).