3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid

C15H23NO3 — CID 82318812

IUPAC3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-4-16(10-9-15(17)18)13-5-7-14(8-6-13)19-11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyDHVXVLBUYIUNNJ-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.02
Rot. Bonds8

About 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid

3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid (PubChem CID 82318812) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
PubChem CID82318812
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-4-16(10-9-15(17)18)13-5-7-14(8-6-13)19-11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyDHVXVLBUYIUNNJ-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.02
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-(N-ethylanilino)-1-[4-(2-methylpropoxy)phenyl]propan-1-ol
CID 82073791
N-[4-[2-[acetyl(methyl)amino]ethyl-ethylamino]phenyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 142931797
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
CID 82319961
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid
CID 82496954
N,N-diethyl-4-(2-methylpropoxy)benzamide
CID 60635917
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979
4-[4-(2-methylpropoxy)phenoxy]-N,N-diphenylaniline
CID 58701260
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid?
The IUPAC name of 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid (CID 82318812) is 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid.
What is the SMILES notation for 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid?
The canonical SMILES for 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid is CCN(CCC(=O)O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid?
The InChIKey is DHVXVLBUYIUNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-16(10-9-15(17)18)13-5-7-14(8-6-13)19-11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid?
3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid is sourced from PubChem (CID 82318812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).