4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile

C11H14N2O — CID 130668278

IUPAC4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile
SMILESCc1cc([C@@H](N)CO)cc(C)c1C#N
InChIInChI=1S/C11H14N2O/c1-7-3-9(11(13)6-14)4-8(2)10(7)5-12/h3-4,11,14H,6,13H2,1-2H3/t11-/m0/s1
InChIKeyDFYCELAPKGZJJU-NSHDSACASA-N
MW190.25 g/mol
LogP1.17
Rot. Bonds2

About 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile

4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile (PubChem CID 130668278) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile
PubChem CID130668278
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile
SMILESCc1cc([C@@H](N)CO)cc(C)c1C#N
InChIInChI=1S/C11H14N2O/c1-7-3-9(11(13)6-14)4-8(2)10(7)5-12/h3-4,11,14H,6,13H2,1-2H3/t11-/m0/s1
InChIKeyDFYCELAPKGZJJU-NSHDSACASA-N
XLogP1.17
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294769
2-amino-2-(4-iodo-3,5-dimethylphenyl)ethanol
CID 77130523
(2R)-2-amino-2-(4-iodo-3,5-dimethylphenyl)ethanol
CID 66515636
2-amino-2-(3,5-dimethylphenyl)ethanol
CID 60756661
5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylphenol
CID 117287047
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015674
(2S)-2-amino-2-(4-fluoro-3-methylphenyl)ethanol
CID 55278210
(2R)-2-amino-2-(4-iodo-3-methylphenyl)ethanol
CID 66515891
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
3-(1-amino-2-hydroxyethyl)-5-methylphenol
CID 84765201
4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile
CID 55270566
5-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxybenzonitrile
CID 66513587

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile (CID 130668278) is 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile is Cc1cc([C@@H](N)CO)cc(C)c1C#N.
What is the InChIKey of 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile?
The InChIKey is DFYCELAPKGZJJU-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O/c1-7-3-9(11(13)6-14)4-8(2)10(7)5-12/h3-4,11,14H,6,13H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile?
4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile is sourced from PubChem (CID 130668278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).