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

C13H19NO3 — CID 116915618

IUPAC3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
SMILESCOc1cc(C)c(C(=O)CC(C)N)cc1OC
InChIInChI=1S/C13H19NO3/c1-8-5-12(16-3)13(17-4)7-10(8)11(15)6-9(2)14/h5,7,9H,6,14H2,1-4H3
InChIKeyYHTSGQOIWWNLGJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.93
Rot. Bonds5

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

3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one (PubChem CID 116915618) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
PubChem CID116915618
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
SMILESCOc1cc(C)c(C(=O)CC(C)N)cc1OC
InChIInChI=1S/C13H19NO3/c1-8-5-12(16-3)13(17-4)7-10(8)11(15)6-9(2)14/h5,7,9H,6,14H2,1-4H3
InChIKeyYHTSGQOIWWNLGJ-UHFFFAOYSA-N
XLogP1.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutan-1-one
CID 94978273
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614674
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one
CID 116916091
4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid
CID 116918300
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 116850956
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116916153

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one?
The IUPAC name of 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one (CID 116915618) is 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one is COc1cc(C)c(C(=O)CC(C)N)cc1OC.
What is the InChIKey of 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one?
The InChIKey is YHTSGQOIWWNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-5-12(16-3)13(17-4)7-10(8)11(15)6-9(2)14/h5,7,9H,6,14H2,1-4H3.
What are the key properties of 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one?
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one is sourced from PubChem (CID 116915618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).