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

C13H18N2O — CID 116851197

IUPAC2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
SMILESCOc1cc(C)c(CC(N)C#N)c(C)c1C
InChIInChI=1S/C13H18N2O/c1-8-5-13(16-4)10(3)9(2)12(8)6-11(15)7-14/h5,11H,6,15H2,1-4H3
InChIKeyYVCNDMOWXOZIRD-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.01
Rot. Bonds3

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

2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile (PubChem CID 116851197) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
PubChem CID116851197
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
SMILESCOc1cc(C)c(CC(N)C#N)c(C)c1C
InChIInChI=1S/C13H18N2O/c1-8-5-13(16-4)10(3)9(2)12(8)6-11(15)7-14/h5,11H,6,15H2,1-4H3
InChIKeyYVCNDMOWXOZIRD-UHFFFAOYSA-N
XLogP2.01
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxy-2,3,6-trimethylphenyl)-4-methylpentan-2-amine
CID 83939352
3-(4-methoxy-2,3,6-trimethylphenyl)-2-methylpropan-1-amine
CID 116924769
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
CID 116851070
1-(4-methoxy-2,3,6-trimethylphenyl)propan-2-ol
CID 117114494
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene
CID 83939358
1-N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]propane-1,2-diamine
CID 115196603
(2,4-dimethoxy-3,6-dimethylphenyl)methanamine
CID 84666288
(4-methoxy-2,3,6-trimethylphenyl)methanesulfonamide
CID 150791377
2-cyano-N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]acetamide
CID 115173142
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
1-(3,4-dimethoxy-2,6-dimethylphenyl)propan-2-ol
CID 117322324

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile?
The IUPAC name of 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile (CID 116851197) is 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile.
What is the SMILES notation for 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile?
The canonical SMILES for 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile is COc1cc(C)c(CC(N)C#N)c(C)c1C.
What is the InChIKey of 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile?
The InChIKey is YVCNDMOWXOZIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-8-5-13(16-4)10(3)9(2)12(8)6-11(15)7-14/h5,11H,6,15H2,1-4H3.
What are the key properties of 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile?
2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile is sourced from PubChem (CID 116851197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).