2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid

C11H13Br2NO2 — CID 122036879

IUPAC2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C11H13Br2NO2/c1-7(11(15)16)14(2)6-8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyPWXJMRPQNCCUHM-UHFFFAOYSA-N
MW351.04 g/mol
LogP3.12
Rot. Bonds4

About 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid

2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid (PubChem CID 122036879) has the molecular formula C11H13Br2NO2 and a molecular weight of 351.04 g/mol. Its IUPAC name is 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
PubChem CID122036879
Molecular FormulaC11H13Br2NO2
Molecular Weight351.04 g/mol
Exact Mass348.93
IUPAC Name2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C11H13Br2NO2/c1-7(11(15)16)14(2)6-8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyPWXJMRPQNCCUHM-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046994
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid
CID 122036909
2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 114454928
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011
3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 79701588
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
(2S)-2-[(3,5-dichlorophenyl)methyl-methylamino]propanamide
CID 94190668
2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 119134927
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119913158

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid (CID 122036879) is 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(Br)cc(Br)c1.
What is the InChIKey of 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid?
The InChIKey is PWXJMRPQNCCUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2/c1-7(11(15)16)14(2)6-8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid?
2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid has a molecular weight of 351.04 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).