4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid

C14H21NO3 — CID 115219897

IUPAC4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CNCC(C)CC(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-10(6-14(16)17)8-15-9-12-4-5-13(18-3)11(2)7-12/h4-5,7,10,15H,6,8-9H2,1-3H3,(H,16,17)
InChIKeySTVOOQZZNFVVAN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds7

About 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid

4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 115219897) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID115219897
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CNCC(C)CC(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-10(6-14(16)17)8-15-9-12-4-5-13(18-3)11(2)7-12/h4-5,7,10,15H,6,8-9H2,1-3H3,(H,16,17)
InChIKeySTVOOQZZNFVVAN-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62691785
4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 115219916
(2S)-N-[(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084850
methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
CID 115253119
3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
CID 62646735
3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
CID 115241806
N-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 60961619
4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 115219892
3-amino-N-[(4-methoxy-3-methylphenyl)methyl]butanamide
CID 115154159
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]butanoic acid
CID 65060900

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid (CID 115219897) is 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid is COc1ccc(CNCC(C)CC(=O)O)cc1C.
What is the InChIKey of 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is STVOOQZZNFVVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(6-14(16)17)8-15-9-12-4-5-13(18-3)11(2)7-12/h4-5,7,10,15H,6,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid?
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.20, 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-methylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 115219897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).