3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid

C14H20N2O2 — CID 82317597

IUPAC3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-4-10-16(11-9-14(17)18)13-7-5-12(6-8-13)15(2)3/h4-8H,1,9-11H2,2-3H3,(H,17,18)
InChIKeyZTVKIMWFOGQUBP-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.22
Rot. Bonds7

About 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid

3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid (PubChem CID 82317597) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
PubChem CID82317597
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-4-10-16(11-9-14(17)18)13-7-5-12(6-8-13)15(2)3/h4-8H,1,9-11H2,2-3H3,(H,17,18)
InChIKeyZTVKIMWFOGQUBP-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid
CID 82317590
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
CID 82317541
2-[[4-(dimethylamino)benzoyl]-prop-2-enylamino]acetic acid
CID 79264539
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625
N-prop-2-enyl-N-propylaniline;hydrochloride
CID 131737394
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid?
The IUPAC name of 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid (CID 82317597) is 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid is C=CCN(CCC(=O)O)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid?
The InChIKey is ZTVKIMWFOGQUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-10-16(11-9-14(17)18)13-7-5-12(6-8-13)15(2)3/h4-8H,1,9-11H2,2-3H3,(H,17,18).
What are the key properties of 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid?
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid is sourced from PubChem (CID 82317597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).