1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride

C23H32ClNO3 — CID 118707201

IUPAC1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(C)c2)cc1.Cl
InChIInChI=1S/C23H31NO3.ClH/c1-17-7-9-19(10-8-17)5-4-6-22(26)20-11-12-21(18(2)13-20)14-27-16-23(3,24)15-25;/h7-13,25H,4-6,14-16,24H2,1-3H3;1H/t23-;/m0./s1
InChIKeyBBERTXSLCILMRM-BQAIUKQQSA-N
MW405.97 g/mol
LogP4.16
Rot. Bonds10

About 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride (PubChem CID 118707201) has the molecular formula C23H32ClNO3 and a molecular weight of 405.97 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
PubChem CID118707201
Molecular FormulaC23H32ClNO3
Molecular Weight405.97 g/mol
Exact Mass405.21
IUPAC Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(C)c2)cc1.Cl
InChIInChI=1S/C23H31NO3.ClH/c1-17-7-9-19(10-8-17)5-4-6-22(26)20-11-12-21(18(2)13-20)14-27-16-23(3,24)15-25;/h7-13,25H,4-6,14-16,24H2,1-3H3;1H/t23-;/m0./s1
InChIKeyBBERTXSLCILMRM-BQAIUKQQSA-N
XLogP4.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707200
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707202
[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707012
[(2R)-2-amino-2-methyl-3-[[2-methyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707193
[(2R)-2-amino-2-methyl-3-[[3-methyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707194
[(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707197
[(2R)-2-amino-3-[[2,6-dimethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707198
[(2R)-2-amino-3-[[2,5-dimethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707199
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
CID 118707203
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
CID 118707204
1-[4-[4-Butyl-2-(hydroxymethyl)-6-(methoxymethyl)phenyl]phenyl]ethanone
CID 101726732
1-[4-[2-Butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone
CID 134971894

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride (CID 118707201) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride is Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(C)c2)cc1.Cl.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The InChIKey is BBERTXSLCILMRM-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H31NO3.ClH/c1-17-7-9-19(10-8-17)5-4-6-22(26)20-11-12-21(18(2)13-20)14-27-16-23(3,24)15-25;/h7-13,25H,4-6,14-16,24H2,1-3H3;1H/t23-;/m0./s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 118707201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).