(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride

C12H20ClNO — CID 171160093

IUPAC(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride
SMILESCc1ccccc1[C@@H](N)[C@@H](O)C(C)C.Cl
InChIInChI=1S/C12H19NO.ClH/c1-8(2)12(14)11(13)10-7-5-4-6-9(10)3;/h4-8,11-12,14H,13H2,1-3H3;1H/t11-,12+;/m1./s1
InChIKeyQZIXCOTWJWFCRF-LYCTWNKOSA-N
MW229.75 g/mol
LogP2.43
Rot. Bonds3

About (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride

(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride (PubChem CID 171160093) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride
PubChem CID171160093
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride
SMILESCc1ccccc1[C@@H](N)[C@@H](O)C(C)C.Cl
InChIInChI=1S/C12H19NO.ClH/c1-8(2)12(14)11(13)10-7-5-4-6-9(10)3;/h4-8,11-12,14H,13H2,1-3H3;1H/t11-,12+;/m1./s1
InChIKeyQZIXCOTWJWFCRF-LYCTWNKOSA-N
XLogP2.43
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol
CID 130701027
(1R,2S)-1-amino-1-(2-methylphenyl)propan-2-ol;hydrochloride
CID 171160087
(1S,2R)-1-amino-1-(2,3-dimethylphenyl)-3-methylbutan-2-ol
CID 131347710
(1R,2S)-1-amino-1-(2-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171160711
(1S,2R)-1-amino-3-methyl-1-(4-methylnaphthalen-1-yl)butan-2-ol;hydrochloride
CID 171269462
(1R,2S)-1-amino-1-(2-iodophenyl)-3-methylbutan-2-ol
CID 130724635
bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride
CID 134129357
1-amino-4-methyl-2-(2-methylphenyl)pentan-3-ol
CID 65184879
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
CID 171271221
(1S,2R)-1-amino-1-(5-fluoro-2-methylphenyl)-3-methylbutan-2-ol
CID 171267952
(2S,3R)-3-amino-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 124510338
(1S,2R)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171269988

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride (CID 171160093) is (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride is Cc1ccccc1[C@@H](N)[C@@H](O)C(C)C.Cl.
What is the InChIKey of (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride?
The InChIKey is QZIXCOTWJWFCRF-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H19NO.ClH/c1-8(2)12(14)11(13)10-7-5-4-6-9(10)3;/h4-8,11-12,14H,13H2,1-3H3;1H/t11-,12+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride?
(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride has a molecular weight of 229.75 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride is sourced from PubChem (CID 171160093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).