2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile

C13H11N5 — CID 43382828

IUPAC2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(N)c2ncccc12
InChIInChI=1S/C13H11N5/c14-5-8-18(9-6-15)12-4-3-11(16)13-10(12)2-1-7-17-13/h1-4,7H,8-9,16H2
InChIKeyIJBBMDJZMMQUTB-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.67
Rot. Bonds3

About 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile

2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 43382828) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID43382828
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(N)c2ncccc12
InChIInChI=1S/C13H11N5/c14-5-8-18(9-6-15)12-4-3-11(16)13-10(12)2-1-7-17-13/h1-4,7H,8-9,16H2
InChIKeyIJBBMDJZMMQUTB-UHFFFAOYSA-N
XLogP1.67
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile (CID 43382828) is 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ccc(N)c2ncccc12.
What is the InChIKey of 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is IJBBMDJZMMQUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5/c14-5-8-18(9-6-15)12-4-3-11(16)13-10(12)2-1-7-17-13/h1-4,7H,8-9,16H2.
What are the key properties of 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile?
2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 237.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-aminoquinolin-5-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 43382828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).