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

C22H28ClNO3 — CID 68964725

IUPAC1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(Cl)c2)cc1
InChIInChI=1S/C22H28ClNO3/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/t22-/m0/s1
InChIKeyNXWOUDWIYRMYAX-QFIPXVFZSA-N
MW389.92 g/mol
LogP4.08
Rot. Bonds10

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

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one (PubChem CID 68964725) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one
PubChem CID68964725
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(Cl)c2)cc1
InChIInChI=1S/C22H28ClNO3/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/t22-/m0/s1
InChIKeyNXWOUDWIYRMYAX-QFIPXVFZSA-N
XLogP4.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-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
ethyl 4-[(1R,2S)-1-(3-chlorophenyl)-2,4-dihydroxybutyl]benzoate
CID 134962352
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

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?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one (CID 68964725) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one is Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one?
The InChIKey is NXWOUDWIYRMYAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28ClNO3/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/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?
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one has a molecular weight of 389.92 g/mol, XLogP of 4.08, 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 is sourced from PubChem (CID 68964725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).