2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol

C11H16ClNO2 — CID 171234646

IUPAC2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
SMILESCc1cc(Cl)cc([C@@H](N)CCCO)c1O
InChIInChI=1S/C11H16ClNO2/c1-7-5-8(12)6-9(11(7)15)10(13)3-2-4-14/h5-6,10,14-15H,2-4,13H2,1H3/t10-/m0/s1
InChIKeyOCYYMIKMGYFVIK-JTQLQIEISA-N
MW229.71 g/mol
LogP2.13
Rot. Bonds4

About 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol

2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol (PubChem CID 171234646) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
PubChem CID171234646
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
SMILESCc1cc(Cl)cc([C@@H](N)CCCO)c1O
InChIInChI=1S/C11H16ClNO2/c1-7-5-8(12)6-9(11(7)15)10(13)3-2-4-14/h5-6,10,14-15H,2-4,13H2,1H3/t10-/m0/s1
InChIKeyOCYYMIKMGYFVIK-JTQLQIEISA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.13
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

2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
CID 171197734
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205440
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214984
2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride
CID 171212526
2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
CID 171217158
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-chlorophenol
CID 130664393
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol?
The IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol (CID 171234646) is 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol?
The canonical SMILES for 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol is Cc1cc(Cl)cc([C@@H](N)CCCO)c1O.
What is the InChIKey of 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol?
The InChIKey is OCYYMIKMGYFVIK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-7-5-8(12)6-9(11(7)15)10(13)3-2-4-14/h5-6,10,14-15H,2-4,13H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol?
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol has a molecular weight of 229.71 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol is sourced from PubChem (CID 171234646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).