3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid

C15H18BrNO3 — CID 76950169

IUPAC3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)C=Cc1cccc(Br)c1)C(C)CC(=O)O
InChIInChI=1S/C15H18BrNO3/c1-3-17(11(2)9-15(19)20)14(18)8-7-12-5-4-6-13(16)10-12/h4-8,10-11H,3,9H2,1-2H3,(H,19,20)
InChIKeyPEPAFBXWPXONDI-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.17
Rot. Bonds6

About 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid

3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid (PubChem CID 76950169) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
PubChem CID76950169
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)C=Cc1cccc(Br)c1)C(C)CC(=O)O
InChIInChI=1S/C15H18BrNO3/c1-3-17(11(2)9-15(19)20)14(18)8-7-12-5-4-6-13(16)10-12/h4-8,10-11H,3,9H2,1-2H3,(H,19,20)
InChIKeyPEPAFBXWPXONDI-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950062
3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950029
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
CID 115771892
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
CID 62821216
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 76950028
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217
3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
CID 76950051
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid?
The IUPAC name of 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid (CID 76950169) is 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid is CCN(C(=O)C=Cc1cccc(Br)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid?
The InChIKey is PEPAFBXWPXONDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-3-17(11(2)9-15(19)20)14(18)8-7-12-5-4-6-13(16)10-12/h4-8,10-11H,3,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid?
3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid has a molecular weight of 340.22 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid is sourced from PubChem (CID 76950169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).