3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one

C13H19NO2 — CID 116553588

IUPAC3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)7-12(14)13(16)8-10-3-5-11(15)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3
InChIKeyRYJMGVMWNZFWNA-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.88
Rot. Bonds5

About 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one

3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one (PubChem CID 116553588) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
PubChem CID116553588
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)7-12(14)13(16)8-10-3-5-11(15)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3
InChIKeyRYJMGVMWNZFWNA-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-amino-1-(4-chlorophenyl)-5-methylhexan-2-one
CID 116553421
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
CID 116552817
3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
CID 116607002
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
4-(2-amino-4-methylpentyl)phenol
CID 62754924
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348
4-amino-1-(4-hydroxyphenyl)pentan-2-one
CID 116555956
2-amino-N-[4-chloro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-4-methylpentanamide
CID 11688441
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one
CID 114935345
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate
CID 87353416

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one?
The IUPAC name of 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one (CID 116553588) is 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one is CC(C)CC(N)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one?
The InChIKey is RYJMGVMWNZFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)7-12(14)13(16)8-10-3-5-11(15)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3.
What are the key properties of 3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one?
3-amino-1-(4-hydroxyphenyl)-5-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)-5-methylhexan-2-one is sourced from PubChem (CID 116553588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).