3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one

C12H17NO2 — CID 115113441

IUPAC3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one
SMILESCc1cc(O)c(C)c(C)c1C(=O)CCN
InChIInChI=1S/C12H17NO2/c1-7-6-11(15)8(2)9(3)12(7)10(14)4-5-13/h6,15H,4-5,13H2,1-3H3
InChIKeyIINIVHTVNYKIJF-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.85
Rot. Bonds3

About 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one

3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one (PubChem CID 115113441) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one
PubChem CID115113441
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one
SMILESCc1cc(O)c(C)c(C)c1C(=O)CCN
InChIInChI=1S/C12H17NO2/c1-7-6-11(15)8(2)9(3)12(7)10(14)4-5-13/h6,15H,4-5,13H2,1-3H3
InChIKeyIINIVHTVNYKIJF-UHFFFAOYSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2,3,6-trimethylbenzamide
CID 95423610
3-amino-1-(2-bromo-4,6-dimethylphenyl)propan-1-one
CID 84805177
3-amino-1-(6-bromo-3-hydroxy-2,4-dimethylphenyl)propan-1-one
CID 117432655
2-amino-1-(3-bromo-4-hydroxy-2,6-dimethylphenyl)ethanone
CID 84709311
ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
CID 82552654
3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one
CID 115113444
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
2-amino-1-(2-chloro-3,4-dihydroxy-6-methylphenyl)ethanone
CID 117307262
3-amino-1-(4-fluoro-5-hydroxy-2-methylphenyl)propan-1-one
CID 84774234
3-amino-1-(5-bromo-2-fluoro-6-hydroxy-3-methylphenyl)propan-1-one
CID 84810800
3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one
CID 117464810
3-amino-1-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)propan-1-one
CID 115113448

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one (CID 115113441) is 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one is Cc1cc(O)c(C)c(C)c1C(=O)CCN.
What is the InChIKey of 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one?
The InChIKey is IINIVHTVNYKIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7-6-11(15)8(2)9(3)12(7)10(14)4-5-13/h6,15H,4-5,13H2,1-3H3.
What are the key properties of 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one?
3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one has a molecular weight of 207.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one is sourced from PubChem (CID 115113441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).