1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one

C22H29NO3 — CID 11405572

IUPAC1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one
SMILESCc1ccc(C)c(CCCC(=O)c2ccc(OCC(C)(N)CO)cc2)c1
InChIInChI=1S/C22H29NO3/c1-16-7-8-17(2)19(13-16)5-4-6-21(25)18-9-11-20(12-10-18)26-15-22(3,23)14-24/h7-13,24H,4-6,14-15,23H2,1-3H3
InChIKeyMMRNSBFGFKDUJD-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.60
Rot. Bonds9

About 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one

1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one (PubChem CID 11405572) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one
PubChem CID11405572
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one
SMILESCc1ccc(C)c(CCCC(=O)c2ccc(OCC(C)(N)CO)cc2)c1
InChIInChI=1S/C22H29NO3/c1-16-7-8-17(2)19(13-16)5-4-6-21(25)18-9-11-20(12-10-18)26-15-22(3,23)14-24/h7-13,24H,4-6,14-15,23H2,1-3H3
InChIKeyMMRNSBFGFKDUJD-UHFFFAOYSA-N
XLogP3.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
CID 11152514
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one
CID 59746943
4-amino-1-[4-[(2,5-dimethylphenyl)methoxy]phenyl]pentan-1-one
CID 83953119
3-(2,5-dimethylphenyl)-1-(4-fluorophenyl)propan-1-one
CID 24726343
1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
CID 11291814
cesium 4-(2,5-dimethylphenyl)butanoate
CID 140689556
6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526
1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(3,4-dimethylphenyl)butan-1-one
CID 11485908
2-amino-3-(4-butylphenoxy)-2-methylpropan-1-ol
CID 113322785
2-methylbutan-2-yl N-[3-(2,5-dimethylphenyl)propyl]carbamate
CID 144517775
1-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-(propylamino)ethanone
CID 83953133
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one?
The IUPAC name of 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one (CID 11405572) is 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one is Cc1ccc(C)c(CCCC(=O)c2ccc(OCC(C)(N)CO)cc2)c1.
What is the InChIKey of 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one?
The InChIKey is MMRNSBFGFKDUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-16-7-8-17(2)19(13-16)5-4-6-21(25)18-9-11-20(12-10-18)26-15-22(3,23)14-24/h7-13,24H,4-6,14-15,23H2,1-3H3.
What are the key properties of 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one?
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one has a molecular weight of 355.48 g/mol, XLogP of 3.60, 9 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)phenyl]-4-(2,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 11405572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).