(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride

C13H22ClNO — CID 171162399

IUPAC(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C13H21NO.ClH/c1-4-12(15)13(14)11-7-5-10(6-8-11)9(2)3;/h5-9,12-13,15H,4,14H2,1-3H3;1H/t12-,13+;/m1./s1
InChIKeyWIFALUPNUIPQBG-KZCZEQIWSA-N
MW243.78 g/mol
LogP3.00
Rot. Bonds4

About (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride (PubChem CID 171162399) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride
PubChem CID171162399
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C13H21NO.ClH/c1-4-12(15)13(14)11-7-5-10(6-8-11)9(2)3;/h5-9,12-13,15H,4,14H2,1-3H3;1H/t12-,13+;/m1./s1
InChIKeyWIFALUPNUIPQBG-KZCZEQIWSA-N
XLogP3.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride 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

(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)propan-2-ol;hydrochloride
CID 171162397
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
(1R,2S)-1-amino-1-(4-trimethylsilyloxyphenyl)butan-2-ol;hydrochloride
CID 171263199
(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
CID 171160973
1-(4-propan-2-ylphenyl)pentane-2,3-diol
CID 103454563
2-amino-1-(4-propan-2-ylphenyl)butan-1-ol
CID 43566119
(1S,2R)-1-amino-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
CID 171271183
5-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171261128
(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
CID 171271375
4-[(1R,2S)-1-amino-2-hydroxybutyl]-2-fluorophenol
CID 131131076
(1S,2R)-1-amino-1-thiophen-3-ylbutan-2-ol
CID 130683153
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171159874

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride (CID 171162399) is (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride is CC[C@@H](O)[C@@H](N)c1ccc(C(C)C)cc1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride?
The InChIKey is WIFALUPNUIPQBG-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-4-12(15)13(14)11-7-5-10(6-8-11)9(2)3;/h5-9,12-13,15H,4,14H2,1-3H3;1H/t12-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride is sourced from PubChem (CID 171162399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).