2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid

C15H23NO3 — CID 115250265

IUPAC2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid
SMILESCCOc1ccc(N(C)CC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-5-19-13-8-6-12(7-9-13)16(4)10-14(11(2)3)15(17)18/h6-9,11,14H,5,10H2,1-4H3,(H,17,18)
InChIKeyHYEFWCUESIXQCB-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.88
Rot. Bonds7

About 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid

2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid (PubChem CID 115250265) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid
PubChem CID115250265
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid
SMILESCCOc1ccc(N(C)CC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-5-19-13-8-6-12(7-9-13)16(4)10-14(11(2)3)15(17)18/h6-9,11,14H,5,10H2,1-4H3,(H,17,18)
InChIKeyHYEFWCUESIXQCB-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
CID 115250258
methyl 2-(4-ethoxy-N-methylanilino)acetate
CID 115232761
2-bromo-N-(4-ethoxyphenyl)-N-methylpropanamide
CID 11460343
4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497496
2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65220960
3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115163301
methyl 3-(4-ethoxy-N-methylanilino)propanoate
CID 115232288
2-[2-(4-ethoxyphenoxy)ethyl-methylamino]propanoic acid;hydrochloride
CID 119912728
4-ethoxy-N,N-dimethylaniline
CID 3624890
N-(4-ethoxyphenyl)-N-methyl-3-pyrrol-1-ylbutanamide
CID 71930249
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177127

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid (CID 115250265) is 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid is CCOc1ccc(N(C)CC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid?
The InChIKey is HYEFWCUESIXQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-19-13-8-6-12(7-9-13)16(4)10-14(11(2)3)15(17)18/h6-9,11,14H,5,10H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid?
2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-N-methylanilino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).