1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one

C21H27NO4 — CID 11152514

IUPAC1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2ccc(OCC(C)(N)CO)cc2)cc1
InChIInChI=1S/C21H27NO4/c1-21(22,14-23)15-26-19-12-8-17(9-13-19)20(24)5-3-4-16-6-10-18(25-2)11-7-16/h6-13,23H,3-5,14-15,22H2,1-2H3
InChIKeySQPOFCVCIHNLQC-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.99
Rot. Bonds10

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

1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one (PubChem CID 11152514) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
PubChem CID11152514
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2ccc(OCC(C)(N)CO)cc2)cc1
InChIInChI=1S/C21H27NO4/c1-21(22,14-23)15-26-19-12-8-17(9-13-19)20(24)5-3-4-16-6-10-18(25-2)11-7-16/h6-13,23H,3-5,14-15,22H2,1-2H3
InChIKeySQPOFCVCIHNLQC-UHFFFAOYSA-N
XLogP2.99
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one
CID 11405572
2-amino-3-(4-butylphenoxy)-2-methylpropan-1-ol
CID 113322785
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-4-methyl-1H-pyrrol-2-yl]-4-(4-methoxyphenyl)butan-1-one
CID 69330805
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
CID 118707203
1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
CID 11291814
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one (CID 11152514) is 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one is COc1ccc(CCCC(=O)c2ccc(OCC(C)(N)CO)cc2)cc1.
What is the InChIKey of 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one?
The InChIKey is SQPOFCVCIHNLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(22,14-23)15-26-19-12-8-17(9-13-19)20(24)5-3-4-16-6-10-18(25-2)11-7-16/h6-13,23H,3-5,14-15,22H2,1-2H3.
What are the key properties of 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one?
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 11152514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).