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

C18H30N2O2 — CID 95532524

IUPAC3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
SMILESCCCCc1ccc(N(CCCN(C)C)CCC(=O)O)cc1
InChIInChI=1S/C18H30N2O2/c1-4-5-7-16-8-10-17(11-9-16)20(15-12-18(21)22)14-6-13-19(2)3/h8-11H,4-7,12-15H2,1-3H3,(H,21,22)
InChIKeyDGHPRQYJPGJJTJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.26
Rot. Bonds11

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

3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid (PubChem CID 95532524) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
PubChem CID95532524
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
SMILESCCCCc1ccc(N(CCCN(C)C)CCC(=O)O)cc1
InChIInChI=1S/C18H30N2O2/c1-4-5-7-16-8-10-17(11-9-16)20(15-12-18(21)22)14-6-13-19(2)3/h8-11H,4-7,12-15H2,1-3H3,(H,21,22)
InChIKeyDGHPRQYJPGJJTJ-UHFFFAOYSA-N
XLogP3.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]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

4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
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-butyl-N-propanoylanilino)propanoic acid
CID 82320587
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
N,4-dibutyl-N-octylaniline
CID 175203597
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683

Frequently Asked Questions

What is the IUPAC name of 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid?
The IUPAC name of 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid (CID 95532524) is 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid.
What is the SMILES notation for 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid?
The canonical SMILES for 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid is CCCCc1ccc(N(CCCN(C)C)CCC(=O)O)cc1.
What is the InChIKey of 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid?
The InChIKey is DGHPRQYJPGJJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-4-5-7-16-8-10-17(11-9-16)20(15-12-18(21)22)14-6-13-19(2)3/h8-11H,4-7,12-15H2,1-3H3,(H,21,22).
What are the key properties of 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid?
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid has a molecular weight of 306.45 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid is sourced from PubChem (CID 95532524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).