3-(2-amino-N-propylanilino)propanoic acid

C12H18N2O2 — CID 63118513

IUPAC3-(2-amino-N-propylanilino)propanoic acid
SMILESCCCN(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C12H18N2O2/c1-2-8-14(9-7-12(15)16)11-6-4-3-5-10(11)13/h3-6H,2,7-9,13H2,1H3,(H,15,16)
InChIKeyKCZSECOZZGBYJU-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.96
Rot. Bonds6

About 3-(2-amino-N-propylanilino)propanoic acid

3-(2-amino-N-propylanilino)propanoic acid (PubChem CID 63118513) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(2-amino-N-propylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-N-propylanilino)propanoic acid
PubChem CID63118513
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(2-amino-N-propylanilino)propanoic acid
SMILESCCCN(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C12H18N2O2/c1-2-8-14(9-7-12(15)16)11-6-4-3-5-10(11)13/h3-6H,2,7-9,13H2,1H3,(H,15,16)
InChIKeyKCZSECOZZGBYJU-UHFFFAOYSA-N
XLogP1.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-N-propylanilino)-N-ethylpropanamide
CID 55174588
3-[2-amino-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 114525625
3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid
CID 63118484
3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid
CID 63118452
3-[2-amino-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 115942878
3-(2-amino-N-ethylanilino)-N-methylpropanamide
CID 62324074
2-(2-amino-N-propylanilino)-N-butylacetamide
CID 63230533
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
2-N-(3-fluoropropyl)-2-N-propylbenzene-1,2-diamine
CID 81106111
3-(2-amino-N-(2-ethylcyclohexyl)anilino)propanoic acid
CID 63861972
N-(2-aminophenyl)-N-propylbutanamide
CID 63230657
3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-N-propylanilino)propanoic acid?
The IUPAC name of 3-(2-amino-N-propylanilino)propanoic acid (CID 63118513) is 3-(2-amino-N-propylanilino)propanoic acid.
What is the SMILES notation for 3-(2-amino-N-propylanilino)propanoic acid?
The canonical SMILES for 3-(2-amino-N-propylanilino)propanoic acid is CCCN(CCC(=O)O)c1ccccc1N.
What is the InChIKey of 3-(2-amino-N-propylanilino)propanoic acid?
The InChIKey is KCZSECOZZGBYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-8-14(9-7-12(15)16)11-6-4-3-5-10(11)13/h3-6H,2,7-9,13H2,1H3,(H,15,16).
What are the key properties of 3-(2-amino-N-propylanilino)propanoic acid?
3-(2-amino-N-propylanilino)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-N-propylanilino)propanoic acid is sourced from PubChem (CID 63118513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).