2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride

C11H17Cl2NO2 — CID 171271266

IUPAC2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1cc(Cl)cc(C)c1O.Cl
InChIInChI=1S/C11H16ClNO2.ClH/c1-3-9(14)10(13)8-5-7(12)4-6(2)11(8)15;/h4-5,9-10,14-15H,3,13H2,1-2H3;1H/t9-,10+;/m1./s1
InChIKeyMNEHNRXMRWOQCI-UXQCFNEQSA-N
MW266.17 g/mol
LogP2.55
Rot. Bonds3

About 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride (PubChem CID 171271266) has the molecular formula C11H17Cl2NO2 and a molecular weight of 266.17 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
PubChem CID171271266
Molecular FormulaC11H17Cl2NO2
Molecular Weight266.17 g/mol
Exact Mass265.06
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1cc(Cl)cc(C)c1O.Cl
InChIInChI=1S/C11H16ClNO2.ClH/c1-3-9(14)10(13)8-5-7(12)4-6(2)11(8)15;/h4-5,9-10,14-15H,3,13H2,1-2H3;1H/t9-,10+;/m1./s1
InChIKeyMNEHNRXMRWOQCI-UXQCFNEQSA-N
XLogP2.55
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol
CID 131404134
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol
CID 171265596
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
(1S,2R)-1-amino-1-(2-amino-5-chlorophenyl)butan-2-ol
CID 130707571
3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171859874
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214984
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171312698
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride (CID 171271266) is 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride is CC[C@@H](O)[C@@H](N)c1cc(Cl)cc(C)c1O.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride?
The InChIKey is MNEHNRXMRWOQCI-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H16ClNO2.ClH/c1-3-9(14)10(13)8-5-7(12)4-6(2)11(8)15;/h4-5,9-10,14-15H,3,13H2,1-2H3;1H/t9-,10+;/m1./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride has a molecular weight of 266.17 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171271266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).