3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid

C12H16N2O2 — CID 82327980

IUPAC3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESC=CCN(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C12H16N2O2/c1-2-8-14(9-5-12(15)16)10-11-3-6-13-7-4-11/h2-4,6-7H,1,5,8-10H2,(H,15,16)
InChIKeySZGCBLNLYGNRND-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.54
Rot. Bonds7

About 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid

3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 82327980) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID82327980
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESC=CCN(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C12H16N2O2/c1-2-8-14(9-5-12(15)16)10-11-3-6-13-7-4-11/h2-4,6-7H,1,5,8-10H2,(H,15,16)
InChIKeySZGCBLNLYGNRND-UHFFFAOYSA-N
XLogP1.54
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82329113
4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid
CID 134701133
3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328776
3-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329915
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005
3-[carbamoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 96605911
3-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82330460
N-benzyl-3-methyl-N-prop-2-enylbut-3-en-1-amine
CID 144634917
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
CID 60840331
tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate
CID 102165684
azane;3-(dibenzylamino)propanoic acid
CID 162310692
3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326878

Frequently Asked Questions

What is the IUPAC name of 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid (CID 82327980) is 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid is C=CCN(CCC(=O)O)Cc1ccncc1.
What is the InChIKey of 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is SZGCBLNLYGNRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-8-14(9-5-12(15)16)10-11-3-6-13-7-4-11/h2-4,6-7H,1,5,8-10H2,(H,15,16).
What are the key properties of 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid?
3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82327980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).