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

C15H23NO2 — CID 116611554

IUPAC3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one
SMILESCOc1ccc(C)cc1CC(=O)C(N)C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-10-6-7-13(18-5)11(8-10)9-12(17)14(16)15(2,3)4/h6-8,14H,9,16H2,1-5H3
InChIKeyVFJZPYVMTRTGGC-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.49
Rot. Bonds4

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

3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one (PubChem CID 116611554) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one
PubChem CID116611554
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one
SMILESCOc1ccc(C)cc1CC(=O)C(N)C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-10-6-7-13(18-5)11(8-10)9-12(17)14(16)15(2,3)4/h6-8,14H,9,16H2,1-5H3
InChIKeyVFJZPYVMTRTGGC-UHFFFAOYSA-N
XLogP2.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N,3,3-trimethylbutanamide
CID 76896843
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-2-one
CID 114965728
3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one
CID 116556836
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
1,1-diethoxy-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 79495074
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)-3,3-dimethylbutanamide
CID 61149030
N-(1-amino-2-methylpropan-2-yl)-2-(2-methoxy-5-methylphenyl)acetamide
CID 110832873
methyl 2-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropanoate
CID 106487848
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 65133136
2-(2-methoxy-5-methylphenyl)-N-methylacetamide
CID 39969431
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one?
The IUPAC name of 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one (CID 116611554) is 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one is COc1ccc(C)cc1CC(=O)C(N)C(C)(C)C.
What is the InChIKey of 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one?
The InChIKey is VFJZPYVMTRTGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-6-7-13(18-5)11(8-10)9-12(17)14(16)15(2,3)4/h6-8,14H,9,16H2,1-5H3.
What are the key properties of 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one?
3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one has a molecular weight of 249.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methoxy-5-methylphenyl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 116611554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).