4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one

C15H23NO2 — CID 116573767

IUPAC4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one
SMILESCOc1ccccc1CC(=O)C(C)(C)C(C)(C)N
InChIInChI=1S/C15H23NO2/c1-14(2,15(3,4)16)13(17)10-11-8-6-7-9-12(11)18-5/h6-9H,10,16H2,1-5H3
InChIKeyZRLLRBDZTYDVCJ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.57
Rot. Bonds5

About 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one

4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one (PubChem CID 116573767) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one.

Molecular Properties

Compound Name4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one
PubChem CID116573767
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one
SMILESCOc1ccccc1CC(=O)C(C)(C)C(C)(C)N
InChIInChI=1S/C15H23NO2/c1-14(2,15(3,4)16)13(17)10-11-8-6-7-9-12(11)18-5/h6-9H,10,16H2,1-5H3
InChIKeyZRLLRBDZTYDVCJ-UHFFFAOYSA-N
XLogP2.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-(2-methoxyphenyl)ethyl]-2,2,3-trimethylbutanamide
CID 106260825
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CID 81482461
2-amino-2-bromo-3-(2-methoxyphenyl)propanoic acid
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2-(2-methoxyphenyl)ethanethioic S-acid
CID 122420844
1-(2-methoxyphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
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CID 61080267
2-(2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846272
(2-methoxyphenyl)methyl 2-tert-butylsulfanylacetate
CID 84603147
3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 116593098
1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 9425726
(2S)-2-amino-N-[(2-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 61157066
2-(2-methoxyphenyl)acetyl cyanide
CID 89033062

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one?
The IUPAC name of 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one (CID 116573767) is 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one.
What is the SMILES notation for 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one?
The canonical SMILES for 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one is COc1ccccc1CC(=O)C(C)(C)C(C)(C)N.
What is the InChIKey of 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one?
The InChIKey is ZRLLRBDZTYDVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-14(2,15(3,4)16)13(17)10-11-8-6-7-9-12(11)18-5/h6-9H,10,16H2,1-5H3.
What are the key properties of 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one?
4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one has a molecular weight of 249.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methoxyphenyl)-3,3,4-trimethylpentan-2-one is sourced from PubChem (CID 116573767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).