3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid

C15H14ClNO3 — CID 135367624

IUPAC3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cccc(Oc2ccccc2Cl)c1
InChIInChI=1S/C15H14ClNO3/c16-12-6-1-2-7-14(12)20-11-5-3-4-10(8-11)13(17)9-15(18)19/h1-8,13H,9,17H2,(H,18,19)
InChIKeyKOXGUZRQRMMDFF-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.61
Rot. Bonds5

About 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid

3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid (PubChem CID 135367624) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid
PubChem CID135367624
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cccc(Oc2ccccc2Cl)c1
InChIInChI=1S/C15H14ClNO3/c16-12-6-1-2-7-14(12)20-11-5-3-4-10(8-11)13(17)9-15(18)19/h1-8,13H,9,17H2,(H,18,19)
InChIKeyKOXGUZRQRMMDFF-UHFFFAOYSA-N
XLogP3.61
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid (CID 135367624) is 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid is NC(CC(=O)O)c1cccc(Oc2ccccc2Cl)c1.
What is the InChIKey of 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid?
The InChIKey is KOXGUZRQRMMDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-12-6-1-2-7-14(12)20-11-5-3-4-10(8-11)13(17)9-15(18)19/h1-8,13H,9,17H2,(H,18,19).
What are the key properties of 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid?
3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(2-chlorophenoxy)phenyl]propanoic acid is sourced from PubChem (CID 135367624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).