3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid

C13H18BrNO2 — CID 65062958

IUPAC3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
SMILESCCC(c1ccc(Br)cc1)N(C)CCC(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-12(15(2)9-8-13(16)17)10-4-6-11(14)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyYOVITHQGNUWCAF-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.31
Rot. Bonds6

About 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid

3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid (PubChem CID 65062958) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
PubChem CID65062958
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
SMILESCCC(c1ccc(Br)cc1)N(C)CCC(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-12(15(2)9-8-13(16)17)10-4-6-11(14)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyYOVITHQGNUWCAF-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-[1-(4-ethylphenyl)propyl-methylamino]propanoic acid
CID 65063117
3-[1-phenylpropyl(propyl)amino]propanoic acid
CID 119135012
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610
3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
CID 119362579
3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838316
3-[tert-butyl-[1-(4-ethylphenyl)propyl]amino]propanoic acid
CID 65058328
3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
CID 84757783
N-[1-(4-bromophenyl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47123202

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid (CID 65062958) is 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid is CCC(c1ccc(Br)cc1)N(C)CCC(=O)O.
What is the InChIKey of 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid?
The InChIKey is YOVITHQGNUWCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-12(15(2)9-8-13(16)17)10-4-6-11(14)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid?
3-[1-(4-bromophenyl)propyl-methylamino]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-[1-(4-bromophenyl)propyl-methylamino]propanoic acid is sourced from PubChem (CID 65062958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).