3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid

C16H25NO3 — CID 167848707

IUPAC3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCOc1ccc(CNC(C)(C)C(C)(C)C(=O)O)cc1C
InChIInChI=1S/C16H25NO3/c1-11-9-12(7-8-13(11)20-6)10-17-16(4,5)15(2,3)14(18)19/h7-9,17H,10H2,1-6H3,(H,18,19)
InChIKeyJUGOXKMDXFLBTJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.98
Rot. Bonds6

About 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 167848707) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID167848707
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCOc1ccc(CNC(C)(C)C(C)(C)C(=O)O)cc1C
InChIInChI=1S/C16H25NO3/c1-11-9-12(7-8-13(11)20-6)10-17-16(4,5)15(2,3)14(18)19/h7-9,17H,10H2,1-6H3,(H,18,19)
InChIKeyJUGOXKMDXFLBTJ-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylpentan-2-amine
CID 115621623
N-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165703
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
(4-methoxy-3-methylphenyl)methylhydrazine
CID 53404033
2,6-dimethoxy-N-[(4-methoxy-3-methylphenyl)methyl]benzamide
CID 110779766
2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid
CID 94769435
2-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65061478
2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid
CID 931256
4-[(4-methoxy-3-methylphenyl)methylamino]phenol
CID 43790415
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213
2-ethyl-N-[(4-methoxy-3-methylphenyl)methyl]butanamide
CID 110779755

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid (CID 167848707) is 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid is COc1ccc(CNC(C)(C)C(C)(C)C(=O)O)cc1C.
What is the InChIKey of 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is JUGOXKMDXFLBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-9-12(7-8-13(11)20-6)10-17-16(4,5)15(2,3)14(18)19/h7-9,17H,10H2,1-6H3,(H,18,19).
What are the key properties of 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 167848707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).