3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid

C13H17BrClNO2 — CID 114076990

IUPAC3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-3-16(4-2)12(8-13(17)18)10-7-9(14)5-6-11(10)15/h5-7,12H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyQJYUXTSKRAYGJT-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.96
Rot. Bonds6

About 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid

3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid (PubChem CID 114076990) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid
PubChem CID114076990
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-3-16(4-2)12(8-13(17)18)10-7-9(14)5-6-11(10)15/h5-7,12H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyQJYUXTSKRAYGJT-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid
CID 102844851
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 117472465
3-(4-bromo-2-chlorophenoxy)butanoic acid
CID 43536124
2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 82781208
3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid
CID 113456606
1-(5-bromo-2-chlorophenyl)propan-1-amine
CID 83988605
ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
CID 171247721
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
CID 64528758

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid (CID 114076990) is 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid is CCN(CC)C(CC(=O)O)c1cc(Br)ccc1Cl.
What is the InChIKey of 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid?
The InChIKey is QJYUXTSKRAYGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-16(4-2)12(8-13(17)18)10-7-9(14)5-6-11(10)15/h5-7,12H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid?
3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid has a molecular weight of 334.64 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid is sourced from PubChem (CID 114076990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).