3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid

C12H17BrN2O2 — CID 115241707

IUPAC3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
SMILESCc1ccc(Br)cc1CNCC(N)CC(=O)O
InChIInChI=1S/C12H17BrN2O2/c1-8-2-3-10(13)4-9(8)6-15-7-11(14)5-12(16)17/h2-4,11,15H,5-7,14H2,1H3,(H,16,17)
InChIKeyBXUJIXFTTDTSGC-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.65
Rot. Bonds6

About 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid

3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid (PubChem CID 115241707) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
PubChem CID115241707
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
SMILESCc1ccc(Br)cc1CNCC(N)CC(=O)O
InChIInChI=1S/C12H17BrN2O2/c1-8-2-3-10(13)4-9(8)6-15-7-11(14)5-12(16)17/h2-4,11,15H,5-7,14H2,1H3,(H,16,17)
InChIKeyBXUJIXFTTDTSGC-UHFFFAOYSA-N
XLogP1.65
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
CID 115241706
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122702
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115241731
4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
CID 115221859
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[(5-bromo-2-methylphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255028
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid (CID 115241707) is 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid is Cc1ccc(Br)cc1CNCC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid?
The InChIKey is BXUJIXFTTDTSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8-2-3-10(13)4-9(8)6-15-7-11(14)5-12(16)17/h2-4,11,15H,5-7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid?
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid has a molecular weight of 301.18 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115241707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).