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

C19H17ClN4 — CID 121250403

IUPAC4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1Cl
InChIInChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)
InChIKeyKZMLSFIKJMMRRD-UHFFFAOYSA-N
MW336.83 g/mol
LogP3.67
Rot. Bonds5

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

4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile (PubChem CID 121250403) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile
PubChem CID121250403
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1Cl
InChIInChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)
InChIKeyKZMLSFIKJMMRRD-UHFFFAOYSA-N
XLogP3.67
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 53.67
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-chlorobenzonitrile?
The IUPAC name of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile (CID 121250403) is 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile is N#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1Cl.
What is the InChIKey of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile?
The InChIKey is KZMLSFIKJMMRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24).
What are the key properties of 4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile?
4-[2-[(2-aminoquinolin-7-yl)methylamino]ethyl]-2-chlorobenzonitrile has a molecular weight of 336.83 g/mol, XLogP of 3.67, 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-chlorobenzonitrile is sourced from PubChem (CID 121250403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).