(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride

C10H13ClN2O2 — CID 171259831

IUPAC(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1ccc([C@@H](N)CC#N)cc1O.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-14-10-3-2-7(6-9(10)13)8(12)4-5-11;/h2-3,6,8,13H,4,12H2,1H3;1H/t8-;/m0./s1
InChIKeyXSRXEHSSLAVADV-QRPNPIFTSA-N
MW228.68 g/mol
LogP1.74
Rot. Bonds3

About (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride (PubChem CID 171259831) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
PubChem CID171259831
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1ccc([C@@H](N)CC#N)cc1O.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-14-10-3-2-7(6-9(10)13)8(12)4-5-11;/h2-3,6,8,13H,4,12H2,1H3;1H/t8-;/m0./s1
InChIKeyXSRXEHSSLAVADV-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

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Related Compounds

[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
5-[(1S)-1-aminobutyl]-2-methoxyphenol;hydrochloride
CID 162344324
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
5-[(1R)-1-aminopentyl]-2-methoxyphenol;hydrochloride
CID 162344330
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
5-[(1R)-1-aminobutyl]-2-methoxyphenol
CID 162344326
5-[(1R)-1-amino-3-methylbutyl]-2-methoxyphenol
CID 171199295
(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile
CID 130619063

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride (CID 171259831) is (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride is COc1ccc([C@@H](N)CC#N)cc1O.Cl.
What is the InChIKey of (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride?
The InChIKey is XSRXEHSSLAVADV-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12N2O2.ClH/c1-14-10-3-2-7(6-9(10)13)8(12)4-5-11;/h2-3,6,8,13H,4,12H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(3-hydroxy-4-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-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171259831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).