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

C19H18N4 — CID 121250394

IUPAC4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile
SMILESN#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
InChIInChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
InChIKeyCDHZAJGZCBJOTB-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.02
Rot. Bonds5

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

4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile (PubChem CID 121250394) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile
PubChem CID121250394
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile
SMILESN#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
InChIInChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
InChIKeyCDHZAJGZCBJOTB-UHFFFAOYSA-N
XLogP3.02
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.02
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]benzonitrile?
The IUPAC name of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile (CID 121250394) is 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile is N#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1.
What is the InChIKey of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile?
The InChIKey is CDHZAJGZCBJOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23).
What are the key properties of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile?
4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.02, 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]benzonitrile is sourced from PubChem (CID 121250394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).