2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile

C11H14N2O3 — CID 171255019

IUPAC2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@@H](N)CCO)c1O
InChIInChI=1S/C11H14N2O3/c1-16-9-3-2-7(6-12)10(11(9)15)8(13)4-5-14/h2-3,8,14-15H,4-5,13H2,1H3/t8-/m0/s1
InChIKeySFICADRNMWUFIF-QMMMGPOBSA-N
MW222.24 g/mol
LogP0.65
Rot. Bonds4

About 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile

2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile (PubChem CID 171255019) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
PubChem CID171255019
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@@H](N)CCO)c1O
InChIInChI=1S/C11H14N2O3/c1-16-9-3-2-7(6-12)10(11(9)15)8(13)4-5-14/h2-3,8,14-15H,4-5,13H2,1H3/t8-/m0/s1
InChIKeySFICADRNMWUFIF-QMMMGPOBSA-N
XLogP0.65
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile 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

2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255036
2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
CID 131455421
methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
CID 171258349
2-[(1R)-1-amino-3-hydroxypropyl]-6-chloro-3-methoxyphenol
CID 171257518
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255026
ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171258396
3-(1-amino-3-hydroxypropyl)-2-chloro-6-methoxyphenol;hydrochloride
CID 170874866
(3R)-3-amino-3-(2,6-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171201207
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255034
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
CID 171254249
2-[(1S)-1-amino-3-hydroxypropyl]-6-methoxyphenol;hydrochloride
CID 171231919

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile (CID 171255019) is 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile is COc1ccc(C#N)c([C@@H](N)CCO)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile?
The InChIKey is SFICADRNMWUFIF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-16-9-3-2-7(6-12)10(11(9)15)8(13)4-5-14/h2-3,8,14-15H,4-5,13H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile?
2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile has a molecular weight of 222.24 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile is sourced from PubChem (CID 171255019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).