3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid

C15H23NO3 — CID 115219557

IUPAC3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid
SMILESCOc1c(C)cc(C)cc1CCNCC(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10-7-11(2)14(19-4)13(8-10)5-6-16-9-12(3)15(17)18/h7-8,12,16H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyVQJVFIRXVFAXLP-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.16
Rot. Bonds7

About 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid

3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid (PubChem CID 115219557) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid
PubChem CID115219557
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid
SMILESCOc1c(C)cc(C)cc1CCNCC(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10-7-11(2)14(19-4)13(8-10)5-6-16-9-12(3)15(17)18/h7-8,12,16H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyVQJVFIRXVFAXLP-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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

2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]acetic acid
CID 112518242
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115195427
3-N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]propane-1,2,3-triamine
CID 115119990
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid
CID 115141461
N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine
CID 115215064
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]oxamide
CID 115192109
1-amino-N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189955
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202127
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918
4-hydroxy-N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]butanamide
CID 115163102
N-ethyl-3-(2-methoxy-3,5-dimethylphenyl)propan-1-amine
CID 98014326

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid (CID 115219557) is 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid is COc1c(C)cc(C)cc1CCNCC(C)C(=O)O.
What is the InChIKey of 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid?
The InChIKey is VQJVFIRXVFAXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-7-11(2)14(19-4)13(8-10)5-6-16-9-12(3)15(17)18/h7-8,12,16H,5-6,9H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid?
3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115219557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).