3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid

C12H14BrNO2 — CID 60873032

IUPAC3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
SMILESC=C(Br)CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H14BrNO2/c1-10(13)9-14(8-7-12(15)16)11-5-3-2-4-6-11/h2-6H,1,7-9H2,(H,15,16)
InChIKeyHOTOSAJXODNOJB-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.88
Rot. Bonds6

About 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid

3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid (PubChem CID 60873032) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
PubChem CID60873032
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
SMILESC=C(Br)CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H14BrNO2/c1-10(13)9-14(8-7-12(15)16)11-5-3-2-4-6-11/h2-6H,1,7-9H2,(H,15,16)
InChIKeyHOTOSAJXODNOJB-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
methyl 4-[N-(2-bromoprop-2-enyl)anilino]but-2-ynoate
CID 11034178
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-(N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)propanoic acid
CID 60839757
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
CID 60839580
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839248
3-(3-fluoro-N-phenacylanilino)propanoic acid
CID 82319710

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid (CID 60873032) is 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid is C=C(Br)CN(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid?
The InChIKey is HOTOSAJXODNOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-10(13)9-14(8-7-12(15)16)11-5-3-2-4-6-11/h2-6H,1,7-9H2,(H,15,16).
What are the key properties of 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid?
3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid is sourced from PubChem (CID 60873032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).