3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid

C12H17BrN2O3 — CID 115256091

IUPAC3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid
SMILESCNC(CNCc1cc(Br)ccc1OC)C(=O)O
InChIInChI=1S/C12H17BrN2O3/c1-14-10(12(16)17)7-15-6-8-5-9(13)3-4-11(8)18-2/h3-5,10,14-15H,6-7H2,1-2H3,(H,16,17)
InChIKeyISMNNAIDOLYVGR-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.22
Rot. Bonds7

About 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid

3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid (PubChem CID 115256091) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid
PubChem CID115256091
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid
SMILESCNC(CNCc1cc(Br)ccc1OC)C(=O)O
InChIInChI=1S/C12H17BrN2O3/c1-14-10(12(16)17)7-15-6-8-5-9(13)3-4-11(8)18-2/h3-5,10,14-15H,6-7H2,1-2H3,(H,16,17)
InChIKeyISMNNAIDOLYVGR-UHFFFAOYSA-N
XLogP1.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119237
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
5-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentan-2-ol
CID 111448910
3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119678
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256098
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
CID 115256258
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid (CID 115256091) is 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid is CNC(CNCc1cc(Br)ccc1OC)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid?
The InChIKey is ISMNNAIDOLYVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-14-10(12(16)17)7-15-6-8-5-9(13)3-4-11(8)18-2/h3-5,10,14-15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid?
3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid has a molecular weight of 317.18 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 115256091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).