(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile

C10H11ClN2O — CID 131214165

IUPAC(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile
SMILESCc1cc(Cl)c(O)c([C@H](N)CC#N)c1
InChIInChI=1S/C10H11ClN2O/c1-6-4-7(9(13)2-3-12)10(14)8(11)5-6/h4-5,9,14H,2,13H2,1H3/t9-/m1/s1
InChIKeyUZYNJKHMFCAXFY-SECBINFHSA-N
MW210.66 g/mol
LogP2.27
Rot. Bonds2

About (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile

(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile (PubChem CID 131214165) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile
PubChem CID131214165
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile
SMILESCc1cc(Cl)c(O)c([C@H](N)CC#N)c1
InChIInChI=1S/C10H11ClN2O/c1-6-4-7(9(13)2-3-12)10(14)8(11)5-6/h4-5,9,14H,2,13H2,1H3/t9-/m1/s1
InChIKeyUZYNJKHMFCAXFY-SECBINFHSA-N
XLogP2.27
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.27
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

(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile
CID 130679725
(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
CID 130987877
3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile
CID 55270160
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953
3-amino-3-(5-hydroxy-2-methylphenyl)propanenitrile
CID 55282888
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275
(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259898
(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
CID 130665481
2-[(1R)-1-amino-2-fluoroethyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253267
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
CID 131224612

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile (CID 131214165) is (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile is Cc1cc(Cl)c(O)c([C@H](N)CC#N)c1.
What is the InChIKey of (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile?
The InChIKey is UZYNJKHMFCAXFY-SECBINFHSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-6-4-7(9(13)2-3-12)10(14)8(11)5-6/h4-5,9,14H,2,13H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile?
(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile has a molecular weight of 210.66 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile is sourced from PubChem (CID 131214165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).