3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one

C13H19NO4 — CID 112629850

IUPAC3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
SMILESCOCC(N)CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-16-8-10(14)7-11(15)9-4-5-12(17-2)13(6-9)18-3/h4-6,10H,7-8,14H2,1-3H3
InChIKeyKGWDNAGPCBHXHK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.25
Rot. Bonds7

About 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one

3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one (PubChem CID 112629850) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
PubChem CID112629850
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
SMILESCOCC(N)CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-16-8-10(14)7-11(15)9-4-5-12(17-2)13(6-9)18-3/h4-6,10H,7-8,14H2,1-3H3
InChIKeyKGWDNAGPCBHXHK-UHFFFAOYSA-N
XLogP1.25
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(3,4-dimethoxyphenyl)-5-methoxypentan-1-one
CID 103967344
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
3-amino-4-methoxy-1-(2-methoxy-5-methylphenyl)butan-1-one
CID 112629857
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one
CID 116607960
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
3-amino-1-(3,4-diethoxyphenyl)hexan-1-one
CID 116607978
1-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-one
CID 91657177
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 112629915
3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid
CID 112511333

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one?
The IUPAC name of 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one (CID 112629850) is 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one?
The canonical SMILES for 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one is COCC(N)CC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one?
The InChIKey is KGWDNAGPCBHXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-16-8-10(14)7-11(15)9-4-5-12(17-2)13(6-9)18-3/h4-6,10H,7-8,14H2,1-3H3.
What are the key properties of 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one?
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one has a molecular weight of 253.30 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 112629850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).