2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid

C15H19N3O2 — CID 65226528

IUPAC2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1nc2c(cc1C#N)CCCC2)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-2-10(15(19)20)9-17-14-12(8-16)7-11-5-3-4-6-13(11)18-14/h7,10H,2-6,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyWKRWUEXNBDIAPG-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.35
Rot. Bonds5

About 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid

2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid (PubChem CID 65226528) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid
PubChem CID65226528
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1nc2c(cc1C#N)CCCC2)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-2-10(15(19)20)9-17-14-12(8-16)7-11-5-3-4-6-13(11)18-14/h7,10H,2-6,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyWKRWUEXNBDIAPG-UHFFFAOYSA-N
XLogP2.35
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid (CID 65226528) is 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid is CCC(CNc1nc2c(cc1C#N)CCCC2)C(=O)O.
What is the InChIKey of 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid?
The InChIKey is WKRWUEXNBDIAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-10(15(19)20)9-17-14-12(8-16)7-11-5-3-4-6-13(11)18-14/h7,10H,2-6,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid?
2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).