2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid

C14H21NO3 — CID 116959814

IUPAC2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid
SMILESCNC(c1ccccc1OC)C(C(=O)O)C(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)12(14(16)17)13(15-3)10-7-5-6-8-11(10)18-4/h5-9,12-13,15H,1-4H3,(H,16,17)
InChIKeyANLHIRRNYFYWLQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.31
Rot. Bonds6

About 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid

2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid (PubChem CID 116959814) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid
PubChem CID116959814
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid
SMILESCNC(c1ccccc1OC)C(C(=O)O)C(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)12(14(16)17)13(15-3)10-7-5-6-8-11(10)18-4/h5-9,12-13,15H,1-4H3,(H,16,17)
InChIKeyANLHIRRNYFYWLQ-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic 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-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
3-methyl-2-[methylamino-(2-methylphenyl)methyl]butanoic acid
CID 116959806
2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid
CID 116959808
3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
CID 116961127
1-(2-methoxyphenyl)-N,2,3-trimethylbutan-1-amine
CID 115792789
methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869
4-(2-methoxyphenyl)-4-(methylamino)butanoic acid
CID 112517908
(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
2-ethoxy-1-(2-methoxyphenyl)-N,3-dimethylbutan-1-amine
CID 116721106
2-(2-methoxyphenyl)-5-(methylamino)-5-oxopentanoic acid
CID 112516272
3-(2-methoxyphenyl)-2-oxobutanoic acid
CID 70150557

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid (CID 116959814) is 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid is CNC(c1ccccc1OC)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid?
The InChIKey is ANLHIRRNYFYWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)12(14(16)17)13(15-3)10-7-5-6-8-11(10)18-4/h5-9,12-13,15H,1-4H3,(H,16,17).
What are the key properties of 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid?
2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)-(methylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116959814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).