4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid

C15H23NO3 — CID 115220775

IUPAC4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
SMILESCOc1c(C)cc(CNCCC(C)C(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-10(15(17)18)5-6-16-9-13-7-11(2)14(19-4)12(3)8-13/h7-8,10,16H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyHKEXLOGVDHSBBP-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.51
Rot. Bonds7

About 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid

4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid (PubChem CID 115220775) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
PubChem CID115220775
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
SMILESCOc1c(C)cc(CNCCC(C)C(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-10(15(17)18)5-6-16-9-13-7-11(2)14(19-4)12(3)8-13/h7-8,10,16H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyHKEXLOGVDHSBBP-UHFFFAOYSA-N
XLogP2.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.51
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

5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 115215673
1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242966
4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918457
3-[(4-methoxy-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122151
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63061683
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methylurea
CID 115169183
1-cyclopropyl-N-[(4-methoxy-3,5-dimethylphenyl)methyl]methanamine;hydrochloride
CID 115592095
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
3-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311867

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid (CID 115220775) is 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid is COc1c(C)cc(CNCCC(C)C(=O)O)cc1C.
What is the InChIKey of 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid?
The InChIKey is HKEXLOGVDHSBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(15(17)18)5-6-16-9-13-7-11(2)14(19-4)12(3)8-13/h7-8,10,16H,5-6,9H2,1-4H3,(H,17,18).
What are the key properties of 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid?
4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).