2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid

C12H14BrNO2 — CID 61341410

IUPAC2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-3-8-14-12(2,11(15)16)9-4-6-10(13)7-5-9/h3-7,14H,1,8H2,2H3,(H,15,16)
InChIKeyVNFGTJOMCUYKMP-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid

2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid (PubChem CID 61341410) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
PubChem CID61341410
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-3-8-14-12(2,11(15)16)9-4-6-10(13)7-5-9/h3-7,14H,1,8H2,2H3,(H,15,16)
InChIKeyVNFGTJOMCUYKMP-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341232
(2R)-2-[(4-bromophenyl)methylamino]-2-phenylpropanoic acid
CID 11727351
2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341231
2-anilino-2-(4-bromophenyl)propanoic acid
CID 60990809
2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid
CID 166317487
methyl 2-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)propanoate
CID 82967568
ethyl 2-(4-ethylphenyl)-2-(prop-2-enylamino)propanoate
CID 55063576
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341396
1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene
CID 138969388
2-(4-bromophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 54891318
2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60997738

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid?
The IUPAC name of 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid (CID 61341410) is 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid is C=CCNC(C)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid?
The InChIKey is VNFGTJOMCUYKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-8-14-12(2,11(15)16)9-4-6-10(13)7-5-9/h3-7,14H,1,8H2,2H3,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid?
2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 61341410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).