(3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile

C11H12N2O — CID 131145309

IUPAC(3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile
SMILESC=Cc1ccc(O)c([C@@H](N)CC#N)c1
InChIInChI=1S/C11H12N2O/c1-2-8-3-4-11(14)9(7-8)10(13)5-6-12/h2-4,7,10,14H,1,5,13H2/t10-/m0/s1
InChIKeyOLZMWKHBAUOQBL-JTQLQIEISA-N
MW188.23 g/mol
LogP1.95
Rot. Bonds3

About (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile

(3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile (PubChem CID 131145309) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile
PubChem CID131145309
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name(3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile
SMILESC=Cc1ccc(O)c([C@@H](N)CC#N)c1
InChIInChI=1S/C11H12N2O/c1-2-8-3-4-11(14)9(7-8)10(13)5-6-12/h2-4,7,10,14H,1,5,13H2/t10-/m0/s1
InChIKeyOLZMWKHBAUOQBL-JTQLQIEISA-N
XLogP1.95
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
CID 130987877
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
3-amino-3-(4-hydroxy-1H-pyrrol-3-yl)propanenitrile
CID 130002598
3-amino-3-(5-hydroxy-2-methylphenyl)propanenitrile
CID 55282888
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259937
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile
CID 130619063
2,4-bis(ethenyl)phenol
CID 18541843
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
CID 130665481
(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile
CID 130679725

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile (CID 131145309) is (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile is C=Cc1ccc(O)c([C@@H](N)CC#N)c1.
What is the InChIKey of (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile?
The InChIKey is OLZMWKHBAUOQBL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-8-3-4-11(14)9(7-8)10(13)5-6-12/h2-4,7,10,14H,1,5,13H2/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile?
(3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile has a molecular weight of 188.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-ethenyl-2-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 131145309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).