2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid

C14H13N3O2 — CID 55028864

IUPAC2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)c1c(C#N)cnc2ccccc12
InChIInChI=1S/C14H13N3O2/c1-2-17(9-13(18)19)14-10(7-15)8-16-12-6-4-3-5-11(12)14/h3-6,8H,2,9H2,1H3,(H,18,19)
InChIKeyPXKNMFUZYLOCFD-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.02
Rot. Bonds4

About 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid

2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid (PubChem CID 55028864) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid
PubChem CID55028864
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)c1c(C#N)cnc2ccccc12
InChIInChI=1S/C14H13N3O2/c1-2-17(9-13(18)19)14-10(7-15)8-16-12-6-4-3-5-11(12)14/h3-6,8H,2,9H2,1H3,(H,18,19)
InChIKeyPXKNMFUZYLOCFD-UHFFFAOYSA-N
XLogP2.02
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid?
The IUPAC name of 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid (CID 55028864) is 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid is CCN(CC(=O)O)c1c(C#N)cnc2ccccc12.
What is the InChIKey of 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid?
The InChIKey is PXKNMFUZYLOCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-17(9-13(18)19)14-10(7-15)8-16-12-6-4-3-5-11(12)14/h3-6,8H,2,9H2,1H3,(H,18,19).
What are the key properties of 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid?
2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid has a molecular weight of 255.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanoquinolin-4-yl)-ethylamino]acetic acid is sourced from PubChem (CID 55028864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).