3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid

C14H19BrN2O3 — CID 60987110

IUPAC3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-16(8-7-14(19)20)10-13(18)17(2)9-11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3,(H,19,20)
InChIKeyLQCZQFNFLSCDKK-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.81
Rot. Bonds7

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

3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 60987110) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
PubChem CID60987110
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-16(8-7-14(19)20)10-13(18)17(2)9-11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3,(H,19,20)
InChIKeyLQCZQFNFLSCDKK-UHFFFAOYSA-N
XLogP1.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)methyl]-2-[3-hydroxybutyl(methyl)amino]-N-methylacetamide
CID 111488423
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
N-[(2-bromophenyl)methyl]-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-methylacetamide
CID 78964341
2-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 17481192
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 61420483
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
N-[(2-bromophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 54869193
2-[(2-bromophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60691148
N-[(2-bromophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641092
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid (CID 60987110) is 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is LQCZQFNFLSCDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-16(8-7-14(19)20)10-13(18)17(2)9-11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 343.22 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 60987110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).