(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol

C14H23NO — CID 171160973

IUPAC(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
SMILESCC(C)c1ccc([C@@H](N)[C@@H](O)C(C)C)cc1
InChIInChI=1S/C14H23NO/c1-9(2)11-5-7-12(8-6-11)13(15)14(16)10(3)4/h5-10,13-14,16H,15H2,1-4H3/t13-,14+/m1/s1
InChIKeyQTMFOCRXZFUTGL-KGLIPLIRSA-N
MW221.34 g/mol
LogP2.83
Rot. Bonds4

About (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol

(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol (PubChem CID 171160973) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
PubChem CID171160973
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
SMILESCC(C)c1ccc([C@@H](N)[C@@H](O)C(C)C)cc1
InChIInChI=1S/C14H23NO/c1-9(2)11-5-7-12(8-6-11)13(15)14(16)10(3)4/h5-10,13-14,16H,15H2,1-4H3/t13-,14+/m1/s1
InChIKeyQTMFOCRXZFUTGL-KGLIPLIRSA-N
XLogP2.83
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)propan-2-ol;hydrochloride
CID 171162397
(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride
CID 171162399
(1S,2R)-2-amino-1-(4-propan-2-ylphenyl)propan-1-ol
CID 28743945
(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
CID 171268854
(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride
CID 171263705
(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol
CID 171272024
(1R,2S)-1-amino-3-methyl-1-(4-trimethylsilyloxyphenyl)butan-2-ol;hydrochloride
CID 171263209
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
2-amino-1-(3-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 123406451
(2R)-2-amino-1-(3-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 89490748

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol?
The IUPAC name of (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol (CID 171160973) is (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol is CC(C)c1ccc([C@@H](N)[C@@H](O)C(C)C)cc1.
What is the InChIKey of (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol?
The InChIKey is QTMFOCRXZFUTGL-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H23NO/c1-9(2)11-5-7-12(8-6-11)13(15)14(16)10(3)4/h5-10,13-14,16H,15H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol?
(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol has a molecular weight of 221.34 g/mol, XLogP of 2.83, 4 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-(4-propan-2-ylphenyl)butan-2-ol is sourced from PubChem (CID 171160973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).