3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile

C12H16N2O — CID 116851261

IUPAC3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile
SMILESCOc1cc(C)cc(C)c1C(N)CC#N
InChIInChI=1S/C12H16N2O/c1-8-6-9(2)12(10(14)4-5-13)11(7-8)15-3/h6-7,10H,4,14H2,1-3H3
InChIKeyDESOXAPSQFCZFN-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.23
Rot. Bonds3

About 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile

3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile (PubChem CID 116851261) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile
PubChem CID116851261
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile
SMILESCOc1cc(C)cc(C)c1C(N)CC#N
InChIInChI=1S/C12H16N2O/c1-8-6-9(2)12(10(14)4-5-13)11(7-8)15-3/h6-7,10H,4,14H2,1-3H3
InChIKeyDESOXAPSQFCZFN-UHFFFAOYSA-N
XLogP2.23
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(2-methoxy-4,6-dimethylphenyl)ethanol
CID 77129779
1-(2-methoxy-4,6-dimethylphenyl)-2-propan-2-ylsulfanylethanamine
CID 106680616
N'-ethyl-1-(2-methoxy-4,6-dimethylphenyl)ethane-1,2-diamine
CID 116934935
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
CID 131224612
2-(2-methoxy-4,6-dimethylphenyl)-2-(methylamino)acetonitrile
CID 116955039
N'-cyclopropyl-1-(2-methoxy-4,6-dimethylphenyl)ethane-1,2-diamine
CID 116935221
4-amino-4-(2-methoxy-4,6-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116938518
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
2-(2,4-difluorophenyl)-1-(2-methoxy-4,6-dimethylphenyl)ethanamine
CID 106680598
ethyl 2-amino-2-(2-methoxy-4,6-dimethylphenyl)acetate
CID 3904081
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile?
The IUPAC name of 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile (CID 116851261) is 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile?
The canonical SMILES for 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile is COc1cc(C)cc(C)c1C(N)CC#N.
What is the InChIKey of 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile?
The InChIKey is DESOXAPSQFCZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8-6-9(2)12(10(14)4-5-13)11(7-8)15-3/h6-7,10H,4,14H2,1-3H3.
What are the key properties of 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile?
3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile is sourced from PubChem (CID 116851261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).