4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile

C20H20N4 — CID 121250401

IUPAC4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile
SMILESCc1cc(N)nc2cc(CNCCc3ccc(C#N)cc3)ccc12
InChIInChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
InChIKeyCNMLPDIDKJDXOA-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.33
Rot. Bonds5

About 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile

4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile (PubChem CID 121250401) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile
PubChem CID121250401
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile
SMILESCc1cc(N)nc2cc(CNCCc3ccc(C#N)cc3)ccc12
InChIInChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
InChIKeyCNMLPDIDKJDXOA-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-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile (CID 121250401) is 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile is Cc1cc(N)nc2cc(CNCCc3ccc(C#N)cc3)ccc12.
What is the InChIKey of 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile?
The InChIKey is CNMLPDIDKJDXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24).
What are the key properties of 4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile?
4-[2-[(2-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile 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-amino-4-methylquinolin-7-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 121250401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).