(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride

C13H22ClNO — CID 171267408

IUPAC(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride
SMILESCc1cc(C)cc([C@H](N)[C@H](O)C(C)C)c1.Cl
InChIInChI=1S/C13H21NO.ClH/c1-8(2)13(15)12(14)11-6-9(3)5-10(4)7-11;/h5-8,12-13,15H,14H2,1-4H3;1H/t12-,13+;/m0./s1
InChIKeyQRSGKNUVKSNMFT-JHEYCYPBSA-N
MW243.78 g/mol
LogP2.74
Rot. Bonds3

About (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride (PubChem CID 171267408) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride
PubChem CID171267408
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride
SMILESCc1cc(C)cc([C@H](N)[C@H](O)C(C)C)c1.Cl
InChIInChI=1S/C13H21NO.ClH/c1-8(2)13(15)12(14)11-6-9(3)5-10(4)7-11;/h5-8,12-13,15H,14H2,1-4H3;1H/t12-,13+;/m0./s1
InChIKeyQRSGKNUVKSNMFT-JHEYCYPBSA-N
XLogP2.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 130921857
(1R,2S)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 55295473
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol
CID 131404150
1-amino-1-(3-amino-5-methylphenyl)propan-2-ol
CID 130002019
(1S,2R)-1-amino-1-(3,5-dibromophenyl)-3-methylbutan-2-ol
CID 171270900
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
CID 171160973
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263263
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171268937
(1S,2R)-1-amino-1-(3-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171161576
6-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]naphthalen-2-ol;hydrochloride
CID 171267170

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride (CID 171267408) is (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride is Cc1cc(C)cc([C@H](N)[C@H](O)C(C)C)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride?
The InChIKey is QRSGKNUVKSNMFT-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-8(2)13(15)12(14)11-6-9(3)5-10(4)7-11;/h5-8,12-13,15H,14H2,1-4H3;1H/t12-,13+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 2.74, 3 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-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171267408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).