3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile

C12H16N2O — CID 82076986

IUPAC3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
SMILESCOc1cccc(C(C#N)CN(C)C)c1
InChIInChI=1S/C12H16N2O/c1-14(2)9-11(8-13)10-5-4-6-12(7-10)15-3/h4-7,11H,9H2,1-3H3
InChIKeyJFRZABMAOOEGBG-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.86
Rot. Bonds4

About 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile

3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile (PubChem CID 82076986) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
PubChem CID82076986
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
SMILESCOc1cccc(C(C#N)CN(C)C)c1
InChIInChI=1S/C12H16N2O/c1-14(2)9-11(8-13)10-5-4-6-12(7-10)15-3/h4-7,11H,9H2,1-3H3
InChIKeyJFRZABMAOOEGBG-UHFFFAOYSA-N
XLogP1.86
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine
CID 142658972
2-(3-methoxyphenyl)-4-oxobutanenitrile
CID 14107117
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
N-[cyano-(3-methoxyphenyl)methyl]-N-methylacetamide
CID 82114025
2-(3-methoxyphenyl)-3-pyridin-2-ylpropanenitrile
CID 82084082
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81355239
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile
CID 81137106

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile?
The IUPAC name of 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile (CID 82076986) is 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile is COc1cccc(C(C#N)CN(C)C)c1.
What is the InChIKey of 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile?
The InChIKey is JFRZABMAOOEGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-14(2)9-11(8-13)10-5-4-6-12(7-10)15-3/h4-7,11H,9H2,1-3H3.
What are the key properties of 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile?
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile has a molecular weight of 204.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile is sourced from PubChem (CID 82076986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).