2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid

C13H16ClNO2 — CID 3054683

IUPAC2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid
SMILESC=C(C)CNc1ccc(C(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-8(2)7-15-12-5-4-10(6-11(12)14)9(3)13(16)17/h4-6,9,15H,1,7H2,2-3H3,(H,16,17)
InChIKeySQHDSPBVTZGOPM-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.52
Rot. Bonds5

About 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid

2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid (PubChem CID 3054683) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid
PubChem CID3054683
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid
SMILESC=C(C)CNc1ccc(C(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-8(2)7-15-12-5-4-10(6-11(12)14)9(3)13(16)17/h4-6,9,15H,1,7H2,2-3H3,(H,16,17)
InChIKeySQHDSPBVTZGOPM-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid (CID 3054683) is 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid is C=C(C)CNc1ccc(C(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The InChIKey is SQHDSPBVTZGOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8(2)7-15-12-5-4-10(6-11(12)14)9(3)13(16)17/h4-6,9,15H,1,7H2,2-3H3,(H,16,17).
What are the key properties of 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid is sourced from PubChem (CID 3054683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).