5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one

C15H23NO3 — CID 115236495

IUPAC5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one
SMILESCOc1ccc(CNCCCC(C)=O)c(OC)c1C
InChIInChI=1S/C15H23NO3/c1-11(17)6-5-9-16-10-13-7-8-14(18-3)12(2)15(13)19-4/h7-8,16H,5-6,9-10H2,1-4H3
InChIKeyDOSPJJWAGIGFGY-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.47
Rot. Bonds8

About 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one

5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one (PubChem CID 115236495) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one.

Molecular Properties

Compound Name5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one
PubChem CID115236495
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one
SMILESCOc1ccc(CNCCCC(C)=O)c(OC)c1C
InChIInChI=1S/C15H23NO3/c1-11(17)6-5-9-16-10-13-7-8-14(18-3)12(2)15(13)19-4/h7-8,16H,5-6,9-10H2,1-4H3
InChIKeyDOSPJJWAGIGFGY-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234740
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one
CID 115236544
5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716
N'-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylmethanediamine
CID 115226861
1-N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200621
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dimethoxybenzamide
CID 110783214
2-(2,4-dimethoxy-3-methylphenyl)-N'-methylacetohydrazide
CID 116846220
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257877
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one?
The IUPAC name of 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one (CID 115236495) is 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one.
What is the SMILES notation for 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one?
The canonical SMILES for 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one is COc1ccc(CNCCCC(C)=O)c(OC)c1C.
What is the InChIKey of 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one?
The InChIKey is DOSPJJWAGIGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(17)6-5-9-16-10-13-7-8-14(18-3)12(2)15(13)19-4/h7-8,16H,5-6,9-10H2,1-4H3.
What are the key properties of 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one?
5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one has a molecular weight of 265.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one is sourced from PubChem (CID 115236495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).