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

C22H29Cl2NO3 — CID 118707202

IUPAC1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(Cl)c2)cc1.Cl
InChIInChI=1S/C22H28ClNO3.ClH/c1-16-6-8-17(9-7-16)4-3-5-21(26)18-10-11-19(20(23)12-18)13-27-15-22(2,24)14-25;/h6-12,25H,3-5,13-15,24H2,1-2H3;1H/t22-;/m0./s1
InChIKeyOWVCUBNYFTWVIN-FTBISJDPSA-N
MW426.38 g/mol
LogP4.50
Rot. Bonds10

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

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride (PubChem CID 118707202) has the molecular formula C22H29Cl2NO3 and a molecular weight of 426.38 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
PubChem CID118707202
Molecular FormulaC22H29Cl2NO3
Molecular Weight426.38 g/mol
Exact Mass425.15
IUPAC Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(Cl)c2)cc1.Cl
InChIInChI=1S/C22H28ClNO3.ClH/c1-16-6-8-17(9-7-16)4-3-5-21(26)18-10-11-19(20(23)12-18)13-27-15-22(2,24)14-25;/h6-12,25H,3-5,13-15,24H2,1-2H3;1H/t22-;/m0./s1
InChIKeyOWVCUBNYFTWVIN-FTBISJDPSA-N
XLogP4.50
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707200
[(2R)-2-amino-3-[[2-chloro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707196
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707201
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
CID 11291218
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one
CID 68964725
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one
CID 91864693
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one
CID 102143309
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one
CID 102143310
1-[4-[[2-Amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one
CID 11154303
1-[4-[(2-Amino-3-hydroxy-2-methylpropoxy)methyl]phenyl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11176144
1-[4-[[2-Amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one
CID 11176553
1-[4-[(2-Amino-3-hydroxy-2-methylpropoxy)methyl]phenyl]-4-(4-methylphenyl)butan-1-one
CID 11187387

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride (CID 118707202) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride is Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(Cl)c2)cc1.Cl.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The InChIKey is OWVCUBNYFTWVIN-FTBISJDPSA-N. The full InChI is InChI=1S/C22H28ClNO3.ClH/c1-16-6-8-17(9-7-16)4-3-5-21(26)18-10-11-19(20(23)12-18)13-27-15-22(2,24)14-25;/h6-12,25H,3-5,13-15,24H2,1-2H3;1H/t22-;/m0./s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride has a molecular weight of 426.38 g/mol, XLogP of 4.50, 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-chlorophenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 118707202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).