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

C23H30ClNO3 — CID 11188880

IUPAC1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(COCC(C)(N)CO)c(Cl)c2)cc1C
InChIInChI=1S/C23H30ClNO3/c1-16-7-8-18(11-17(16)2)5-4-6-22(27)19-9-10-20(21(24)12-19)13-28-15-23(3,25)14-26/h7-12,26H,4-6,13-15,25H2,1-3H3
InChIKeyAQHDGPJZIMRVDZ-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.39
Rot. Bonds10

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

1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one (PubChem CID 11188880) 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-(3,4-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one
PubChem CID11188880
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(COCC(C)(N)CO)c(Cl)c2)cc1C
InChIInChI=1S/C23H30ClNO3/c1-16-7-8-18(11-17(16)2)5-4-6-22(27)19-9-10-20(21(24)12-19)13-28-15-23(3,25)14-26/h7-12,26H,4-6,13-15,25H2,1-3H3
InChIKeyAQHDGPJZIMRVDZ-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one?
The IUPAC name of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one (CID 11188880) is 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one is Cc1ccc(CCCC(=O)c2ccc(COCC(C)(N)CO)c(Cl)c2)cc1C.
What is the InChIKey of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one?
The InChIKey is AQHDGPJZIMRVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-16-7-8-18(11-17(16)2)5-4-6-22(27)19-9-10-20(21(24)12-19)13-28-15-23(3,25)14-26/h7-12,26H,4-6,13-15,25H2,1-3H3.
What are the key properties of 1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-dimethylphenyl)butan-1-one?
1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-(3,4-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-(3,4-dimethylphenyl)butan-1-one is sourced from PubChem (CID 11188880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).