3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile

C13H18N2O2 — CID 116940352

IUPAC3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(OC)c(C(N)C(C)(C)C#N)c1
InChIInChI=1S/C13H18N2O2/c1-13(2,8-14)12(15)10-7-9(16-3)5-6-11(10)17-4/h5-7,12H,15H2,1-4H3
InChIKeyMGSYKHUGXHKJDX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.25
Rot. Bonds4

About 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile

3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile (PubChem CID 116940352) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
PubChem CID116940352
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(OC)c(C(N)C(C)(C)C#N)c1
InChIInChI=1S/C13H18N2O2/c1-13(2,8-14)12(15)10-7-9(16-3)5-6-11(10)17-4/h5-7,12H,15H2,1-4H3
InChIKeyMGSYKHUGXHKJDX-UHFFFAOYSA-N
XLogP2.25
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940373
1-(2,5-dimethoxyphenyl)-2-methoxy-2-methylpropan-1-amine
CID 79197544
3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940362
3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137198
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
1-(2,5-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-amine
CID 116759700
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162385
(2,5-dimethoxyphenyl)-(4-methoxyphenyl)methanamine
CID 43197203
1-(2,5-dimethoxyphenyl)-4-methylpentane-1,4-diamine
CID 116934724
2-[bis(prop-2-enyl)amino]-2-(2,5-dimethoxyphenyl)acetonitrile
CID 84757362
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
CID 82140137

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile (CID 116940352) is 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile is COc1ccc(OC)c(C(N)C(C)(C)C#N)c1.
What is the InChIKey of 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile?
The InChIKey is MGSYKHUGXHKJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,8-14)12(15)10-7-9(16-3)5-6-11(10)17-4/h5-7,12H,15H2,1-4H3.
What are the key properties of 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile?
3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 116940352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).