3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile

C15H22N2O — CID 115231209

IUPAC3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
SMILESCOc1cc(C)c(C)cc1CCN(C)CCC#N
InChIInChI=1S/C15H22N2O/c1-12-10-14(15(18-4)11-13(12)2)6-9-17(3)8-5-7-16/h10-11H,5-6,8-9H2,1-4H3
InChIKeyROHFDTMSCPVRNF-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.70
Rot. Bonds6

About 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile

3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile (PubChem CID 115231209) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
PubChem CID115231209
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
SMILESCOc1cc(C)c(C)cc1CCN(C)CCC#N
InChIInChI=1S/C15H22N2O/c1-12-10-14(15(18-4)11-13(12)2)6-9-17(3)8-5-7-16/h10-11H,5-6,8-9H2,1-4H3
InChIKeyROHFDTMSCPVRNF-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
CID 115231191
N-(hydrazinylmethyl)-2-(2-methoxy-4,5-dimethylphenyl)-N-methylethanamine
CID 115261266
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
CID 115230986
3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115231282
N'-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-N,N'-dimethylethane-1,2-diamine
CID 115196106
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129695
N-(azetidin-3-ylmethyl)-2-(2-methoxy-4,5-dimethylphenyl)-N-methylethanamine
CID 115207906
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetonitrile
CID 115131382
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
CID 115224385

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile?
The IUPAC name of 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile (CID 115231209) is 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile?
The canonical SMILES for 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile is COc1cc(C)c(C)cc1CCN(C)CCC#N.
What is the InChIKey of 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile?
The InChIKey is ROHFDTMSCPVRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-10-14(15(18-4)11-13(12)2)6-9-17(3)8-5-7-16/h10-11H,5-6,8-9H2,1-4H3.
What are the key properties of 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile?
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile has a molecular weight of 246.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile is sourced from PubChem (CID 115231209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).