3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid

C12H17BrN2O2 — CID 117013459

IUPAC3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCN)CCC(=O)O)c(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-9-2-3-11(10(13)8-9)15(7-5-14)6-4-12(16)17/h2-3,8H,4-7,14H2,1H3,(H,16,17)
InChIKeyANTCGDARXOBLBS-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.00
Rot. Bonds6

About 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid

3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid (PubChem CID 117013459) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid
PubChem CID117013459
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCN)CCC(=O)O)c(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-9-2-3-11(10(13)8-9)15(7-5-14)6-4-12(16)17/h2-3,8H,4-7,14H2,1H3,(H,16,17)
InChIKeyANTCGDARXOBLBS-UHFFFAOYSA-N
XLogP2.00
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 82318461
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid
CID 117013428
2-amino-N-(2-bromo-4-methylphenyl)-N-methylacetamide
CID 28794580
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid (CID 117013459) is 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid is Cc1ccc(N(CCN)CCC(=O)O)c(Br)c1.
What is the InChIKey of 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid?
The InChIKey is ANTCGDARXOBLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-9-2-3-11(10(13)8-9)15(7-5-14)6-4-12(16)17/h2-3,8H,4-7,14H2,1H3,(H,16,17).
What are the key properties of 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid?
3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid has a molecular weight of 301.18 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid is sourced from PubChem (CID 117013459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).