4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile

C20H20N4 — CID 121250396

IUPAC4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile
SMILESCc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
InChIInChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
InChIKeyOFELXUWNGBXCPK-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.33
Rot. Bonds5

About 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile

4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile (PubChem CID 121250396) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile
PubChem CID121250396
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile
SMILESCc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
InChIInChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
InChIKeyOFELXUWNGBXCPK-UHFFFAOYSA-N
XLogP3.33
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile (CID 121250396) is 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile is Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N.
What is the InChIKey of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile?
The InChIKey is OFELXUWNGBXCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24).
What are the key properties of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile?
4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile has a molecular weight of 316.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 121250396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).