2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid

C13H17Br2NO2 — CID 131861259

IUPAC2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1ccc(C(Br)C(Br)C(=O)O)cc1
InChIInChI=1S/C13H17Br2NO2/c1-3-16(4-2)10-7-5-9(6-8-10)11(14)12(15)13(17)18/h5-8,11-12H,3-4H2,1-2H3,(H,17,18)
InChIKeyXEYPZENCSUHXOQ-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.82
Rot. Bonds6

About 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid

2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid (PubChem CID 131861259) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid
PubChem CID131861259
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1ccc(C(Br)C(Br)C(=O)O)cc1
InChIInChI=1S/C13H17Br2NO2/c1-3-16(4-2)10-7-5-9(6-8-10)11(14)12(15)13(17)18/h5-8,11-12H,3-4H2,1-2H3,(H,17,18)
InChIKeyXEYPZENCSUHXOQ-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57307281
3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid
CID 58960141
2-[4-(diethylamino)phenyl]-2-morpholin-4-ylacetic acid
CID 84751366
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165494439
4-(difluoromethyl)-N,N-diethylaniline
CID 154791327
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
CID 171242319
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid?
The IUPAC name of 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid (CID 131861259) is 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid.
What is the SMILES notation for 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid?
The canonical SMILES for 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid is CCN(CC)c1ccc(C(Br)C(Br)C(=O)O)cc1.
What is the InChIKey of 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid?
The InChIKey is XEYPZENCSUHXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-3-16(4-2)10-7-5-9(6-8-10)11(14)12(15)13(17)18/h5-8,11-12H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid?
2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid has a molecular weight of 379.09 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid is sourced from PubChem (CID 131861259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).