2-[(3-bromophenyl)methyl-methylamino]butanedioic acid

C12H14BrNO4 — CID 115144422

IUPAC2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
SMILESCN(Cc1cccc(Br)c1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-14(10(12(17)18)6-11(15)16)7-8-3-2-4-9(13)5-8/h2-5,10H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLTJURYIXCYKQOL-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.81
Rot. Bonds6

About 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid

2-[(3-bromophenyl)methyl-methylamino]butanedioic acid (PubChem CID 115144422) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
PubChem CID115144422
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
SMILESCN(Cc1cccc(Br)c1)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-14(10(12(17)18)6-11(15)16)7-8-3-2-4-9(13)5-8/h2-5,10H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLTJURYIXCYKQOL-UHFFFAOYSA-N
XLogP1.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
2-[(3-bromophenyl)methyl-methylamino]butanehydrazide
CID 55212097
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid
CID 63072802
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826611
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
CID 133241622

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid (CID 115144422) is 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid is CN(Cc1cccc(Br)c1)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid?
The InChIKey is LTJURYIXCYKQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-14(10(12(17)18)6-11(15)16)7-8-3-2-4-9(13)5-8/h2-5,10H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid?
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid has a molecular weight of 316.15 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-methylamino]butanedioic acid is sourced from PubChem (CID 115144422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).