2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol

C12H17Cl2NO2 — CID 171160601

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H17Cl2NO2/c1-12(2,3)11(17)9(15)7-4-6(13)5-8(14)10(7)16/h4-5,9,11,16-17H,15H2,1-3H3/t9-,11-/m1/s1
InChIKeyQPYKKLRHJZTXGT-MWLCHTKSSA-N
MW278.18 g/mol
LogP3.11
Rot. Bonds2

About 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol

2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol (PubChem CID 171160601) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
PubChem CID171160601
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H17Cl2NO2/c1-12(2,3)11(17)9(15)7-4-6(13)5-8(14)10(7)16/h4-5,9,11,16-17H,15H2,1-3H3/t9-,11-/m1/s1
InChIKeyQPYKKLRHJZTXGT-MWLCHTKSSA-N
XLogP3.11
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.11
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-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol 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)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
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
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol
CID 171270878
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171267829
(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171264774
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171270448
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol (CID 171160601) is 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol is CC(C)(C)[C@H](O)[C@H](N)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol?
The InChIKey is QPYKKLRHJZTXGT-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H17Cl2NO2/c1-12(2,3)11(17)9(15)7-4-6(13)5-8(14)10(7)16/h4-5,9,11,16-17H,15H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol?
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol has a molecular weight of 278.18 g/mol, XLogP of 3.11, 2 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-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol is sourced from PubChem (CID 171160601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).