(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride

C12H17ClN2O2 — CID 141395494

IUPAC(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride
SMILESCOc1ccc(C[C@](C)(N)C#N)c(OC)c1.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-12(14,8-13)7-9-4-5-10(15-2)6-11(9)16-3;/h4-6H,7,14H2,1-3H3;1H/t12-;/m0./s1
InChIKeyLCHLEEXXWRMGAC-YDALLXLXSA-N
MW256.73 g/mol
LogP1.91
Rot. Bonds4

About (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride

(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride (PubChem CID 141395494) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride
PubChem CID141395494
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride
SMILESCOc1ccc(C[C@](C)(N)C#N)c(OC)c1.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-12(14,8-13)7-9-4-5-10(15-2)6-11(9)16-3;/h4-6H,7,14H2,1-3H3;1H/t12-;/m0./s1
InChIKeyLCHLEEXXWRMGAC-YDALLXLXSA-N
XLogP1.91
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-2-methylpropyl)-2,4-dimethoxybenzene
CID 82255129
2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 82131291
1-(2,2-dimethylpropyl)-2,4-dimethoxybenzene;methane
CID 158953080
2-amino-3-(4-methoxyphenyl)-2-methylpropanenitrile
CID 14989929
1-[3-(2,4-dimethoxyphenyl)-2-fluoro-2-methylpropyl]-2,4-dimethoxybenzene
CID 175463366
2-[(2,4-dimethoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 94687748
4-(2,4-dimethoxyphenyl)-2-(dimethylamino)-2-methylbutanenitrile
CID 112509256
2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile
CID 70611357
2-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 47230621
2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
CID 155435073
1-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 112501230
(2,4-dimethoxyphenyl)methanamine;4-methoxyaniline
CID 70411207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride (CID 141395494) is (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride is COc1ccc(C[C@](C)(N)C#N)c(OC)c1.Cl.
What is the InChIKey of (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride?
The InChIKey is LCHLEEXXWRMGAC-YDALLXLXSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c1-12(14,8-13)7-9-4-5-10(15-2)6-11(9)16-3;/h4-6H,7,14H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride?
(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride is sourced from PubChem (CID 141395494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).