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

C16H21N3O2 — CID 63065717

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H21N3O2/c1-11(2)9-19(10-15(20)21)16-13(8-17)7-12-5-3-4-6-14(12)18-16/h7,11H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyKOBHOCCHEFGYHB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds5

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

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid (PubChem CID 63065717) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid
PubChem CID63065717
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H21N3O2/c1-11(2)9-19(10-15(20)21)16-13(8-17)7-12-5-3-4-6-14(12)18-16/h7,11H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyKOBHOCCHEFGYHB-UHFFFAOYSA-N
XLogP2.38
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
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)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid (CID 63065717) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)c1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is KOBHOCCHEFGYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)9-19(10-15(20)21)16-13(8-17)7-12-5-3-4-6-14(12)18-16/h7,11H,3-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 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)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63065717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).