3-[4-(diethylamino)-N-propylanilino]propanoic acid

C16H26N2O2 — CID 82317732

IUPAC3-[4-(diethylamino)-N-propylanilino]propanoic acid
SMILESCCCN(CCC(=O)O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H26N2O2/c1-4-12-18(13-11-16(19)20)15-9-7-14(8-10-15)17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,20)
InChIKeyDHWHTDNCCKDFQD-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.22
Rot. Bonds9

About 3-[4-(diethylamino)-N-propylanilino]propanoic acid

3-[4-(diethylamino)-N-propylanilino]propanoic acid (PubChem CID 82317732) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[4-(diethylamino)-N-propylanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(diethylamino)-N-propylanilino]propanoic acid
PubChem CID82317732
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-[4-(diethylamino)-N-propylanilino]propanoic acid
SMILESCCCN(CCC(=O)O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H26N2O2/c1-4-12-18(13-11-16(19)20)15-9-7-14(8-10-15)17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,20)
InChIKeyDHWHTDNCCKDFQD-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[4-(diethylamino)-N-propylanilino]propanoic 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

3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid
CID 95534693
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
CID 82318812
3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid
CID 163479998

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-N-propylanilino]propanoic acid?
The IUPAC name of 3-[4-(diethylamino)-N-propylanilino]propanoic acid (CID 82317732) is 3-[4-(diethylamino)-N-propylanilino]propanoic acid.
What is the SMILES notation for 3-[4-(diethylamino)-N-propylanilino]propanoic acid?
The canonical SMILES for 3-[4-(diethylamino)-N-propylanilino]propanoic acid is CCCN(CCC(=O)O)c1ccc(N(CC)CC)cc1.
What is the InChIKey of 3-[4-(diethylamino)-N-propylanilino]propanoic acid?
The InChIKey is DHWHTDNCCKDFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-12-18(13-11-16(19)20)15-9-7-14(8-10-15)17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-(diethylamino)-N-propylanilino]propanoic acid?
3-[4-(diethylamino)-N-propylanilino]propanoic acid has a molecular weight of 278.40 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-N-propylanilino]propanoic acid is sourced from PubChem (CID 82317732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).