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

C16H17N3O2 — CID 63886385

IUPAC3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid
SMILESCCN(c1cc(C#N)c2ccccc2n1)C(C)CC(=O)O
InChIInChI=1S/C16H17N3O2/c1-3-19(11(2)8-16(20)21)15-9-12(10-17)13-6-4-5-7-14(13)18-15/h4-7,9,11H,3,8H2,1-2H3,(H,20,21)
InChIKeyMHHZKPCZAGGJIG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.80
Rot. Bonds5

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

3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid (PubChem CID 63886385) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid
PubChem CID63886385
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid
SMILESCCN(c1cc(C#N)c2ccccc2n1)C(C)CC(=O)O
InChIInChI=1S/C16H17N3O2/c1-3-19(11(2)8-16(20)21)15-9-12(10-17)13-6-4-5-7-14(13)18-15/h4-7,9,11H,3,8H2,1-2H3,(H,20,21)
InChIKeyMHHZKPCZAGGJIG-UHFFFAOYSA-N
XLogP2.80
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid (CID 63886385) is 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid is CCN(c1cc(C#N)c2ccccc2n1)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid?
The InChIKey is MHHZKPCZAGGJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-19(11(2)8-16(20)21)15-9-12(10-17)13-6-4-5-7-14(13)18-15/h4-7,9,11H,3,8H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid?
3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid is sourced from PubChem (CID 63886385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).