3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one

C13H19NO4 — CID 116915625

IUPAC3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CC(C)N)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-8H,5,14H2,1-4H3
InChIKeyUZSFGQSAVWONLJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.63
Rot. Bonds6

About 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one

3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one (PubChem CID 116915625) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
PubChem CID116915625
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CC(C)N)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-8H,5,14H2,1-4H3
InChIKeyUZSFGQSAVWONLJ-UHFFFAOYSA-N
XLogP1.63
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 86045322
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
(4S)-4-amino-5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoic acid
CID 27282578
3-amino-1-(5-methoxy-3-pyridinyl)butan-1-one
CID 116555889
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116915587
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445
(2R)-2-amino-N-[2-(2,4,6-trimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119320832
1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one
CID 60965545
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The IUPAC name of 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one (CID 116915625) is 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one is COc1cc(OC)c(C(=O)CC(C)N)c(OC)c1.
What is the InChIKey of 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The InChIKey is UZSFGQSAVWONLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-8H,5,14H2,1-4H3.
What are the key properties of 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one?
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one has a molecular weight of 253.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 116915625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).