3-(4-bromophenyl)-3-(diethylamino)propanoic acid

C13H18BrNO2 — CID 64527008

IUPAC3-(4-bromophenyl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-15(4-2)12(9-13(16)17)10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyUZXNWCPZBGWQCB-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.31
Rot. Bonds6

About 3-(4-bromophenyl)-3-(diethylamino)propanoic acid

3-(4-bromophenyl)-3-(diethylamino)propanoic acid (PubChem CID 64527008) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(diethylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(diethylamino)propanoic acid
PubChem CID64527008
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-(4-bromophenyl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-3-15(4-2)12(9-13(16)17)10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyUZXNWCPZBGWQCB-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610
3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid
CID 114076990
3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid
CID 63074344
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
3-(diethylamino)-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 114938682
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
CID 65062958
3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 175256757
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
CID 62827483
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 25471623

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(diethylamino)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(diethylamino)propanoic acid (CID 64527008) is 3-(4-bromophenyl)-3-(diethylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(diethylamino)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(diethylamino)propanoic acid is CCN(CC)C(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(diethylamino)propanoic acid?
The InChIKey is UZXNWCPZBGWQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-15(4-2)12(9-13(16)17)10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-bromophenyl)-3-(diethylamino)propanoic acid?
3-(4-bromophenyl)-3-(diethylamino)propanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(diethylamino)propanoic acid is sourced from PubChem (CID 64527008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).