3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid

C16H26N2O2 — CID 82319981

IUPAC3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
SMILESCCc1ccc(N(CCCN(C)C)CCC(=O)O)cc1
InChIInChI=1S/C16H26N2O2/c1-4-14-6-8-15(9-7-14)18(13-10-16(19)20)12-5-11-17(2)3/h6-9H,4-5,10-13H2,1-3H3,(H,19,20)
InChIKeyDMSBRMQIVPYJLN-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.48
Rot. Bonds9

About 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid

3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid (PubChem CID 82319981) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
PubChem CID82319981
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
SMILESCCc1ccc(N(CCCN(C)C)CCC(=O)O)cc1
InChIInChI=1S/C16H26N2O2/c1-4-14-6-8-15(9-7-14)18(13-10-16(19)20)12-5-11-17(2)3/h6-9H,4-5,10-13H2,1-3H3,(H,19,20)
InChIKeyDMSBRMQIVPYJLN-UHFFFAOYSA-N
XLogP2.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968
3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319957
3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
CID 82319961
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
N-[3-(dimethylamino)propyl]-N-(4-ethylphenyl)acetamide
CID 137469739
3-[N-[3-(dimethylamino)propyl]-2-ethyl-6-methylanilino]propanoic acid
CID 82319983
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid?
The IUPAC name of 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid (CID 82319981) is 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid?
The canonical SMILES for 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid is CCc1ccc(N(CCCN(C)C)CCC(=O)O)cc1.
What is the InChIKey of 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid?
The InChIKey is DMSBRMQIVPYJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-14-6-8-15(9-7-14)18(13-10-16(19)20)12-5-11-17(2)3/h6-9H,4-5,10-13H2,1-3H3,(H,19,20).
What are the key properties of 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid?
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid has a molecular weight of 278.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid is sourced from PubChem (CID 82319981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).