3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid

C13H18BrNO2 — CID 105403572

IUPAC3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1ccc(C)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-15(7-6-13(16)17)9-11-5-4-10(2)12(14)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyUDTSOAQTTKBZRM-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.05
Rot. Bonds6

About 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid

3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid (PubChem CID 105403572) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid
PubChem CID105403572
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1ccc(C)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-15(7-6-13(16)17)9-11-5-4-10(2)12(14)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyUDTSOAQTTKBZRM-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid (CID 105403572) is 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1ccc(C)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid?
The InChIKey is UDTSOAQTTKBZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-15(7-6-13(16)17)9-11-5-4-10(2)12(14)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid?
3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 105403572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).