2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one

C13H19NO2 — CID 116567299

IUPAC2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H19NO2/c1-9-4-5-11(8-10(9)2)13(15)12(14)6-7-16-3/h4-5,8,12H,6-7,14H2,1-3H3
InChIKeyBGGHXEAOXNIJGF-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.85
Rot. Bonds5

About 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one

2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one (PubChem CID 116567299) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
PubChem CID116567299
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H19NO2/c1-9-4-5-11(8-10(9)2)13(15)12(14)6-7-16-3/h4-5,8,12H,6-7,14H2,1-3H3
InChIKeyBGGHXEAOXNIJGF-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-ethylphenyl)-4-methoxybutan-1-one
CID 116567442
3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one
CID 116567369
2-amino-1-(3-fluorophenyl)-4-methoxybutan-1-one
CID 116567366
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
CID 107290956
2-amino-4-methoxy-1-quinolin-7-ylbutan-1-one
CID 116567245
2-amino-1-(2,3-dimethylphenyl)-4-methoxybutan-1-one
CID 116567259
N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide
CID 114211261
1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one
CID 64636268
2-amino-1-(3-cyclobutylphenyl)-4-methoxybutan-1-one
CID 114607534
2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one
CID 116593857
2-amino-5-methoxy-1-(2-methylquinolin-6-yl)pentan-1-one
CID 116593733
N-[(2R)-1-methoxypropan-2-yl]-3,4-dimethylbenzamide
CID 5390617

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one?
The IUPAC name of 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one (CID 116567299) is 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one?
The canonical SMILES for 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one is COCCC(N)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one?
The InChIKey is BGGHXEAOXNIJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-4-5-11(8-10(9)2)13(15)12(14)6-7-16-3/h4-5,8,12H,6-7,14H2,1-3H3.
What are the key properties of 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one?
2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 116567299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).