3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one

C14H21NO2 — CID 116567369

IUPAC3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one
SMILESCOCCC(N)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-10-4-5-12(8-11(10)2)9-14(16)13(15)6-7-17-3/h4-5,8,13H,6-7,9,15H2,1-3H3
InChIKeyVFWFAJVQCMEXSH-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.78
Rot. Bonds6

About 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one

3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one (PubChem CID 116567369) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one
PubChem CID116567369
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one
SMILESCOCCC(N)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO2/c1-10-4-5-12(8-11(10)2)9-14(16)13(15)6-7-17-3/h4-5,8,13H,6-7,9,15H2,1-3H3
InChIKeyVFWFAJVQCMEXSH-UHFFFAOYSA-N
XLogP1.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(3-hydroxyphenyl)-5-methoxypentan-2-one
CID 116567202
3-amino-5-methoxy-1-(4-propan-2-ylphenyl)pentan-2-one
CID 116567406
N-(3-amino-4-methoxybutyl)-2-(3,4-dimethylphenyl)acetamide
CID 106242904
3-amino-5-methoxy-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116567372
2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
CID 116567299
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437
3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one
CID 116567439
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
3-amino-1-(4-iodophenyl)-4-methoxybutan-2-one
CID 116594145
3-amino-5-methoxy-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116567370
methyl 3-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-hydroxypropanoate
CID 103957745
4-amino-1-(3,4-dimethylphenyl)heptan-2-one
CID 116607937

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one?
The IUPAC name of 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one (CID 116567369) is 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one.
What is the SMILES notation for 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one?
The canonical SMILES for 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one is COCCC(N)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one?
The InChIKey is VFWFAJVQCMEXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-4-5-12(8-11(10)2)9-14(16)13(15)6-7-17-3/h4-5,8,13H,6-7,9,15H2,1-3H3.
What are the key properties of 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one?
3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one has a molecular weight of 235.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one is sourced from PubChem (CID 116567369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).