3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one

C13H19NO2 — CID 116552817

IUPAC3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
SMILESCCC(C)C(N)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H19NO2/c1-3-9(2)13(14)12(16)8-10-4-6-11(15)7-5-10/h4-7,9,13,15H,3,8,14H2,1-2H3
InChIKeyYZIFUZHMKYJGER-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.88
Rot. Bonds5

About 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one

3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one (PubChem CID 116552817) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
PubChem CID116552817
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
SMILESCCC(C)C(N)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H19NO2/c1-3-9(2)13(14)12(16)8-10-4-6-11(15)7-5-10/h4-7,9,13,15H,3,8,14H2,1-2H3
InChIKeyYZIFUZHMKYJGER-UHFFFAOYSA-N
XLogP1.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid
CID 67068661
3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
CID 116553588
4-amino-1-(4-hydroxyphenyl)pentan-2-one
CID 116555956
4-amino-1-(4-hydroxyphenyl)hexan-2-one
CID 116609109
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one
CID 116552675
(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal
CID 142704090
N-[4-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 22239429
(1R)-1-amino-3-(4-hydroxyphenyl)-1-phenylpropan-2-one
CID 104891138

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one?
The IUPAC name of 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one (CID 116552817) is 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one is CCC(C)C(N)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one?
The InChIKey is YZIFUZHMKYJGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-9(2)13(14)12(16)8-10-4-6-11(15)7-5-10/h4-7,9,13,15H,3,8,14H2,1-2H3.
What are the key properties of 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one?
3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one is sourced from PubChem (CID 116552817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).