(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride

C10H13ClN2O2 — CID 171260133

IUPAC(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1cccc([C@@H](N)CC#N)c1O.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-14-9-4-2-3-7(10(9)13)8(12)5-6-11;/h2-4,8,13H,5,12H2,1H3;1H/t8-;/m0./s1
InChIKeyJBEKPWTZZYCATJ-QRPNPIFTSA-N
MW228.68 g/mol
LogP1.74
Rot. Bonds3

About (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride (PubChem CID 171260133) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
PubChem CID171260133
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1cccc([C@@H](N)CC#N)c1O.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-14-9-4-2-3-7(10(9)13)8(12)5-6-11;/h2-4,8,13H,5,12H2,1H3;1H/t8-;/m0./s1
InChIKeyJBEKPWTZZYCATJ-QRPNPIFTSA-N
XLogP1.74
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2-hydroxyethyl]-6-methoxyphenol;hydrochloride
CID 171231915
2-[(1S)-1-amino-2-hydroxyethyl]-6-methoxyphenol;hydrochloride
CID 171212313
2-[(1S)-1-amino-3-hydroxypropyl]-6-methoxyphenol;hydrochloride
CID 171231919
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
2-[(1R)-1-aminobutyl]-6-methoxyphenol
CID 171212277
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
2-[(1S)-1-amino-2-cyclopropylethyl]-6-methoxyphenol;hydrochloride
CID 171231890
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride (CID 171260133) is (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride is COc1cccc([C@@H](N)CC#N)c1O.Cl.
What is the InChIKey of (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride?
The InChIKey is JBEKPWTZZYCATJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12N2O2.ClH/c1-14-9-4-2-3-7(10(9)13)8(12)5-6-11;/h2-4,8,13H,5,12H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride has a molecular weight of 228.68 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).