4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one

C13H19NO2 — CID 112517838

IUPAC4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one
SMILESCNCC(=O)CCc1cc(C)ccc1OC
InChIInChI=1S/C13H19NO2/c1-10-4-7-13(16-3)11(8-10)5-6-12(15)9-14-2/h4,7-8,14H,5-6,9H2,1-3H3
InChIKeyYITCWEYRNKYQCK-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.72
Rot. Bonds6

About 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one

4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one (PubChem CID 112517838) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one
PubChem CID112517838
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one
SMILESCNCC(=O)CCc1cc(C)ccc1OC
InChIInChI=1S/C13H19NO2/c1-10-4-7-13(16-3)11(8-10)5-6-12(15)9-14-2/h4,7-8,14H,5-6,9H2,1-3H3
InChIKeyYITCWEYRNKYQCK-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
3-(2-methoxy-5-methylphenyl)-N-phenylpropanamide
CID 154159479
5-(2-methoxy-5-methylphenyl)-N'-methylpentanehydrazide
CID 116846603
methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate
CID 115232481
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2,4,6-trimethylbenzamide
CID 112795580
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749
2-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 94684158
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetic acid
CID 43241710
4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753
trans-(1S,2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 33033808
4-(furan-2-yl)-1-(2-methoxy-5-methylphenyl)butan-2-one
CID 105085257

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one?
The IUPAC name of 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one (CID 112517838) is 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one.
What is the SMILES notation for 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one?
The canonical SMILES for 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one is CNCC(=O)CCc1cc(C)ccc1OC.
What is the InChIKey of 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one?
The InChIKey is YITCWEYRNKYQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-4-7-13(16-3)11(8-10)5-6-12(15)9-14-2/h4,7-8,14H,5-6,9H2,1-3H3.
What are the key properties of 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one?
4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylphenyl)-1-(methylamino)butan-2-one is sourced from PubChem (CID 112517838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).