2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid

C15H17BrN2O2 — CID 115960539

IUPAC2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C15H17BrN2O2/c1-3-13(15(19)20)18(2)9-10-6-7-12(16)11-5-4-8-17-14(10)11/h4-8,13H,3,9H2,1-2H3,(H,19,20)
InChIKeyZYDSTMPBLOWFGB-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.29
Rot. Bonds5

About 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid

2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid (PubChem CID 115960539) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid
PubChem CID115960539
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C15H17BrN2O2/c1-3-13(15(19)20)18(2)9-10-6-7-12(16)11-5-4-8-17-14(10)11/h4-8,13H,3,9H2,1-2H3,(H,19,20)
InChIKeyZYDSTMPBLOWFGB-UHFFFAOYSA-N
XLogP3.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid?
The IUPAC name of 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid (CID 115960539) is 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)Cc1ccc(Br)c2cccnc12.
What is the InChIKey of 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid?
The InChIKey is ZYDSTMPBLOWFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-3-13(15(19)20)18(2)9-10-6-7-12(16)11-5-4-8-17-14(10)11/h4-8,13H,3,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid?
2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 115960539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).