3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid

C13H16ClNO2 — CID 82328005

IUPAC3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-2-8-15(9-7-13(16)17)10-11-5-3-4-6-12(11)14/h2-6H,1,7-10H2,(H,16,17)
InChIKeyORBUMBUXQWMKKP-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.80
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid

3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid (PubChem CID 82328005) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
PubChem CID82328005
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-2-8-15(9-7-13(16)17)10-11-5-3-4-6-12(11)14/h2-6H,1,7-10H2,(H,16,17)
InChIKeyORBUMBUXQWMKKP-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777
3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326207
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82327980
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79276787
2-[[2-(2-chlorophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 79262056
2-[(2-amino-2-oxoethyl)-[(2-chlorophenyl)methyl]amino]acetic acid
CID 107440102
3-[(2-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108897654
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326878
2-[[bis(prop-2-enyl)amino]methyl]phenol;oxalic acid
CID 163328185

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid (CID 82328005) is 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid?
The InChIKey is ORBUMBUXQWMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-8-15(9-7-13(16)17)10-11-5-3-4-6-12(11)14/h2-6H,1,7-10H2,(H,16,17).
What are the key properties of 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid?
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid has a molecular weight of 253.73 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82328005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).