3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one

C13H19NO3 — CID 112629857

IUPAC3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one
SMILESCOCC(N)CC(=O)c1cc(C)ccc1OC
InChIInChI=1S/C13H19NO3/c1-9-4-5-13(17-3)11(6-9)12(15)7-10(14)8-16-2/h4-6,10H,7-8,14H2,1-3H3
InChIKeyNOLOKCIMIWWDGZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.55
Rot. Bonds6

About 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one

3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one (PubChem CID 112629857) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one
PubChem CID112629857
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one
SMILESCOCC(N)CC(=O)c1cc(C)ccc1OC
InChIInChI=1S/C13H19NO3/c1-9-4-5-13(17-3)11(6-9)12(15)7-10(14)8-16-2/h4-6,10H,7-8,14H2,1-3H3
InChIKeyNOLOKCIMIWWDGZ-UHFFFAOYSA-N
XLogP1.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
CID 112629850
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 115795319
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966
3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid
CID 112511333
3-amino-1-(2,4-dimethylphenyl)-5-methoxypentan-1-one
CID 103967332
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
ethane;(2-methoxy-5-methylphenyl)-phosphanylmethanone
CID 142095957
4-methoxy-1-(2-methoxy-5-methylphenyl)-2-methylbutan-1-one
CID 115807525
2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione
CID 160540811
2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205
1-(2-methoxy-5-methylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137967
N-(3-amino-4-methoxybutyl)-2,5-dimethylbenzamide
CID 114163030

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one?
The IUPAC name of 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one (CID 112629857) is 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one.
What is the SMILES notation for 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one?
The canonical SMILES for 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one is COCC(N)CC(=O)c1cc(C)ccc1OC.
What is the InChIKey of 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one?
The InChIKey is NOLOKCIMIWWDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-4-5-13(17-3)11(6-9)12(15)7-10(14)8-16-2/h4-6,10H,7-8,14H2,1-3H3.
What are the key properties of 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one?
3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one is sourced from PubChem (CID 112629857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).