2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol

C13H18ClNO2 — CID 171265596

IUPAC2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol
SMILESCc1cc(Cl)cc([C@@H](N)[C@@H](O)C2CCC2)c1O
InChIInChI=1S/C13H18ClNO2/c1-7-5-9(14)6-10(12(7)16)11(15)13(17)8-3-2-4-8/h5-6,8,11,13,16-17H,2-4,15H2,1H3/t11-,13+/m1/s1
InChIKeyDVDKUTSXLRDBOH-YPMHNXCESA-N
MW255.75 g/mol
LogP2.51
Rot. Bonds3

About 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol

2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol (PubChem CID 171265596) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol
PubChem CID171265596
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol
SMILESCc1cc(Cl)cc([C@@H](N)[C@@H](O)C2CCC2)c1O
InChIInChI=1S/C13H18ClNO2/c1-7-5-9(14)6-10(12(7)16)11(15)13(17)8-3-2-4-8/h5-6,8,11,13,16-17H,2-4,15H2,1H3/t11-,13+/m1/s1
InChIKeyDVDKUTSXLRDBOH-YPMHNXCESA-N
XLogP2.51
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162017
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162019
(1R,2S)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclobutylethanol;hydrochloride
CID 171270243
(1R,2S)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171270245
(1S,2R)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171264569
2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171271266
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-dimethylphenol;hydrochloride
CID 171262445
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-6-methylphenol;hydrochloride
CID 171264654
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol
CID 171268082
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171265975
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-6-methylphenol
CID 171270321
(1R,2S)-2-amino-2-(2-amino-5-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171270956

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol (CID 171265596) is 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol is Cc1cc(Cl)cc([C@@H](N)[C@@H](O)C2CCC2)c1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol?
The InChIKey is DVDKUTSXLRDBOH-YPMHNXCESA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-7-5-9(14)6-10(12(7)16)11(15)13(17)8-3-2-4-8/h5-6,8,11,13,16-17H,2-4,15H2,1H3/t11-,13+/m1/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol?
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol has a molecular weight of 255.75 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol is sourced from PubChem (CID 171265596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).