2-[3-(2-bromoethylamino)phenyl]propanoic acid

C11H14BrNO2 — CID 67389671

IUPAC2-[3-(2-bromoethylamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(NCCBr)c1
InChIInChI=1S/C11H14BrNO2/c1-8(11(14)15)9-3-2-4-10(7-9)13-6-5-12/h2-4,7-8,13H,5-6H2,1H3,(H,14,15)
InChIKeySEVPWRKYYJJLRQ-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.68
Rot. Bonds5

About 2-[3-(2-bromoethylamino)phenyl]propanoic acid

2-[3-(2-bromoethylamino)phenyl]propanoic acid (PubChem CID 67389671) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-[3-(2-bromoethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-bromoethylamino)phenyl]propanoic acid
PubChem CID67389671
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2-[3-(2-bromoethylamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(NCCBr)c1
InChIInChI=1S/C11H14BrNO2/c1-8(11(14)15)9-3-2-4-10(7-9)13-6-5-12/h2-4,7-8,13H,5-6H2,1H3,(H,14,15)
InChIKeySEVPWRKYYJJLRQ-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-[3-(1,3-oxazol-2-ylamino)phenyl]propanoic acid
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2-[3-(3,3-difluoropropyl)phenyl]propanoic acid
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2-[3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]phenyl]propanoic acid
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2-phenylpropanoic acid;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromoethylamino)phenyl]propanoic acid?
The IUPAC name of 2-[3-(2-bromoethylamino)phenyl]propanoic acid (CID 67389671) is 2-[3-(2-bromoethylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(2-bromoethylamino)phenyl]propanoic acid?
The canonical SMILES for 2-[3-(2-bromoethylamino)phenyl]propanoic acid is CC(C(=O)O)c1cccc(NCCBr)c1.
What is the InChIKey of 2-[3-(2-bromoethylamino)phenyl]propanoic acid?
The InChIKey is SEVPWRKYYJJLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8(11(14)15)9-3-2-4-10(7-9)13-6-5-12/h2-4,7-8,13H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[3-(2-bromoethylamino)phenyl]propanoic acid?
2-[3-(2-bromoethylamino)phenyl]propanoic acid has a molecular weight of 272.14 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromoethylamino)phenyl]propanoic acid is sourced from PubChem (CID 67389671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).