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

C23H30ClNO3 — CID 11188881

IUPAC1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one
SMILESCc1cccc(CCCC(=O)c2ccc(COCC(C)(N)CO)c(Cl)c2)c1C
InChIInChI=1S/C23H30ClNO3/c1-16-6-4-7-18(17(16)2)8-5-9-22(27)19-10-11-20(21(24)12-19)13-28-15-23(3,25)14-26/h4,6-7,10-12,26H,5,8-9,13-15,25H2,1-3H3
InChIKeyMIBGQPWAFFOYJD-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.39
Rot. Bonds10

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

1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one (PubChem CID 11188881) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one
PubChem CID11188881
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one
SMILESCc1cccc(CCCC(=O)c2ccc(COCC(C)(N)CO)c(Cl)c2)c1C
InChIInChI=1S/C23H30ClNO3/c1-16-6-4-7-18(17(16)2)8-5-9-22(27)19-10-11-20(21(24)12-19)13-28-15-23(3,25)14-26/h4,6-7,10-12,26H,5,8-9,13-15,25H2,1-3H3
InChIKeyMIBGQPWAFFOYJD-UHFFFAOYSA-N
XLogP4.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.39
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
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-chlorophenyl]-4-(4-methylphenyl)butan-1-one
CID 68964725
Ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate
CID 138970821
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one?
The IUPAC name of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one (CID 11188881) is 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one is Cc1cccc(CCCC(=O)c2ccc(COCC(C)(N)CO)c(Cl)c2)c1C.
What is the InChIKey of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one?
The InChIKey is MIBGQPWAFFOYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-16-6-4-7-18(17(16)2)8-5-9-22(27)19-10-11-20(21(24)12-19)13-28-15-23(3,25)14-26/h4,6-7,10-12,26H,5,8-9,13-15,25H2,1-3H3.
What are the key properties of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one?
1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one has a molecular weight of 403.95 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(2,3-dimethylphenyl)butan-1-one is sourced from PubChem (CID 11188881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).