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

C22H30ClNO3 — CID 118707200

IUPAC1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)cc2)cc1.Cl
InChIInChI=1S/C22H29NO3.ClH/c1-17-6-8-18(9-7-17)4-3-5-21(25)20-12-10-19(11-13-20)14-26-16-22(2,23)15-24;/h6-13,24H,3-5,14-16,23H2,1-2H3;1H/t22-;/m0./s1
InChIKeyQVZSMBCGZNBVMF-FTBISJDPSA-N
MW391.94 g/mol
LogP3.85
Rot. Bonds10

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

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride (PubChem CID 118707200) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
PubChem CID118707200
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
SMILESCc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)cc2)cc1.Cl
InChIInChI=1S/C22H29NO3.ClH/c1-17-6-8-18(9-7-17)4-3-5-21(25)20-12-10-19(11-13-20)14-26-16-22(2,23)15-24;/h6-13,24H,3-5,14-16,23H2,1-2H3;1H/t22-;/m0./s1
InChIKeyQVZSMBCGZNBVMF-FTBISJDPSA-N
XLogP3.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride (CID 118707200) is 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride is Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)CO)cc2)cc1.Cl.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
The InChIKey is QVZSMBCGZNBVMF-FTBISJDPSA-N. The full InChI is InChI=1S/C22H29NO3.ClH/c1-17-6-8-18(9-7-17)4-3-5-21(25)20-12-10-19(11-13-20)14-26-16-22(2,23)15-24;/h6-13,24H,3-5,14-16,23H2,1-2H3;1H/t22-;/m0./s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride?
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 3.85, 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]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 118707200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).