2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid

C15H23NO3 — CID 116945196

IUPAC2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid
SMILESCCOc1ccc(C(N)C(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C15H23NO3/c1-5-19-12-7-6-11(8-10(12)4)14(16)13(9(2)3)15(17)18/h6-9,13-14H,5,16H2,1-4H3,(H,17,18)
InChIKeyQEHWDLZBYKKTNA-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.75
Rot. Bonds6

About 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid

2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid (PubChem CID 116945196) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid
PubChem CID116945196
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid
SMILESCCOc1ccc(C(N)C(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C15H23NO3/c1-5-19-12-7-6-11(8-10(12)4)14(16)13(9(2)3)15(17)18/h6-9,13-14H,5,16H2,1-4H3,(H,17,18)
InChIKeyQEHWDLZBYKKTNA-UHFFFAOYSA-N
XLogP2.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[amino-(4-ethoxy-3-methylphenyl)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

1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
ethyl 2-amino-2-(4-ethoxy-3-methylphenyl)acetate
CID 116947153
2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 116942673
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112518760
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931
1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol
CID 116942528
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298
(4-ethoxy-3-methylphenyl)-methoxymethanamine
CID 116947277
1-(4-ethoxy-3-methylphenyl)propane-1,3-diamine
CID 116932779
1-(4-ethoxy-3-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948083

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid (CID 116945196) is 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid is CCOc1ccc(C(N)C(C(=O)O)C(C)C)cc1C.
What is the InChIKey of 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is QEHWDLZBYKKTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-19-12-7-6-11(8-10(12)4)14(16)13(9(2)3)15(17)18/h6-9,13-14H,5,16H2,1-4H3,(H,17,18).
What are the key properties of 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid?
2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116945196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).