3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile

C14H20N2O2 — CID 10083361

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
SMILESCOc1ccc(CCN(C)CCC#N)cc1OC
InChIInChI=1S/C14H20N2O2/c1-16(9-4-8-15)10-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,11H,4,7,9-10H2,1-3H3
InChIKeyIWLGNGUEHPPQHN-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.09
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile

3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile (PubChem CID 10083361) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
PubChem CID10083361
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
SMILESCOc1ccc(CCN(C)CCC#N)cc1OC
InChIInChI=1S/C14H20N2O2/c1-16(9-4-8-15)10-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,11H,4,7,9-10H2,1-3H3
InChIKeyIWLGNGUEHPPQHN-UHFFFAOYSA-N
XLogP2.09
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
CID 115231191
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 67814076
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
CID 115231209
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136241
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363
3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile
CID 94259030
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile (CID 10083361) is 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile is COc1ccc(CCN(C)CCC#N)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile?
The InChIKey is IWLGNGUEHPPQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16(9-4-8-15)10-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,11H,4,7,9-10H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile?
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile is sourced from PubChem (CID 10083361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).