5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid

C15H23NO3 — CID 115219065

IUPAC5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
SMILESCOc1c(C)cc(CNCCCCC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-11-8-13(9-12(2)15(11)19-3)10-16-7-5-4-6-14(17)18/h8-9,16H,4-7,10H2,1-3H3,(H,17,18)
InChIKeyDIOFFQRLGYHLKK-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.66
Rot. Bonds8

About 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid

5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid (PubChem CID 115219065) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
PubChem CID115219065
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
SMILESCOc1c(C)cc(CNCCCCC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-11-8-13(9-12(2)15(11)19-3)10-16-7-5-4-6-14(17)18/h8-9,16H,4-7,10H2,1-3H3,(H,17,18)
InChIKeyDIOFFQRLGYHLKK-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 115215673
4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
CID 115220775
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242966
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid
CID 43473380
3-hydroxy-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propanamide
CID 115139094
4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
CID 60782976
5-(4-methoxy-3,5-dimethylanilino)-5-oxopentanoic acid
CID 115163818

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid?
The IUPAC name of 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid (CID 115219065) is 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid?
The canonical SMILES for 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid is COc1c(C)cc(CNCCCCC(=O)O)cc1C.
What is the InChIKey of 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid?
The InChIKey is DIOFFQRLGYHLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-8-13(9-12(2)15(11)19-3)10-16-7-5-4-6-14(17)18/h8-9,16H,4-7,10H2,1-3H3,(H,17,18).
What are the key properties of 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid?
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 115219065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).