3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid

C17H25NO2 — CID 82319541

IUPAC3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)c1ccc(CCCC)cc1
InChIInChI=1S/C17H25NO2/c1-4-5-6-15-7-9-16(10-8-15)18(13-14(2)3)12-11-17(19)20/h7-10H,2,4-6,11-13H2,1,3H3,(H,19,20)
InChIKeyDGKGWBGDOAJUPA-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.89
Rot. Bonds9

About 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid

3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid (PubChem CID 82319541) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
PubChem CID82319541
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
SMILESC=C(C)CN(CCC(=O)O)c1ccc(CCCC)cc1
InChIInChI=1S/C17H25NO2/c1-4-5-6-15-7-9-16(10-8-15)18(13-14(2)3)12-11-17(19)20/h7-10H,2,4-6,11-13H2,1,3H3,(H,19,20)
InChIKeyDGKGWBGDOAJUPA-UHFFFAOYSA-N
XLogP3.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
3-(4-butyl-N-propanoylanilino)propanoic acid
CID 82320587
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
2-(4-dodecyl-N-ethylanilino)acetic acid
CID 139931897
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344

Frequently Asked Questions

What is the IUPAC name of 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The IUPAC name of 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid (CID 82319541) is 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid is C=C(C)CN(CCC(=O)O)c1ccc(CCCC)cc1.
What is the InChIKey of 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid?
The InChIKey is DGKGWBGDOAJUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-5-6-15-7-9-16(10-8-15)18(13-14(2)3)12-11-17(19)20/h7-10H,2,4-6,11-13H2,1,3H3,(H,19,20).
What are the key properties of 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid?
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid is sourced from PubChem (CID 82319541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).