4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile

C11H14N2O — CID 55270566

IUPAC4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile
SMILESCc1cc([C@H](N)CCO)ccc1C#N
InChIInChI=1S/C11H14N2O/c1-8-6-9(11(13)4-5-14)2-3-10(8)7-12/h2-3,6,11,14H,4-5,13H2,1H3/t11-/m1/s1
InChIKeyWXLNHFGMHFUHQO-LLVKDONJSA-N
MW190.25 g/mol
LogP1.25
Rot. Bonds3

About 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile

4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile (PubChem CID 55270566) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile
PubChem CID55270566
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile
SMILESCc1cc([C@H](N)CCO)ccc1C#N
InChIInChI=1S/C11H14N2O/c1-8-6-9(11(13)4-5-14)2-3-10(8)7-12/h2-3,6,11,14H,4-5,13H2,1H3/t11-/m1/s1
InChIKeyWXLNHFGMHFUHQO-LLVKDONJSA-N
XLogP1.25
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile 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-3-hydroxypropyl)-2-(dimethylamino)benzonitrile
CID 170875034
4-(1-amino-3-hydroxypropyl)-2-methylphenol
CID 55282245
(3R)-3-amino-3-(4-methoxy-3-methylphenyl)propan-1-ol
CID 55265729
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
4-[(2S)-2-aminopropyl]-2-methylbenzonitrile
CID 130648173
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
4-(hydroxymethyl)-2-methylbenzonitrile
CID 59460759
5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294769
5-(1-amino-3-hydroxypropyl)pyridine-2-carbonitrile
CID 55293167
4-[(4-fluorophenyl)-hydroxymethyl]-2-methylbenzonitrile
CID 141096175
3-amino-3-[4-(4-methylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170875108

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile?
The IUPAC name of 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile (CID 55270566) is 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile is Cc1cc([C@H](N)CCO)ccc1C#N.
What is the InChIKey of 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile?
The InChIKey is WXLNHFGMHFUHQO-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8-6-9(11(13)4-5-14)2-3-10(8)7-12/h2-3,6,11,14H,4-5,13H2,1H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile?
4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile is sourced from PubChem (CID 55270566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).