4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile

C16H20N4O2 — CID 156824049

IUPAC4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(NCCCCN)c2cc1OC
InChIInChI=1S/C16H20N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-10-11(9-18)16(12)19-6-4-3-5-17/h7-8,10H,3-6,17H2,1-2H3,(H,19,20)
InChIKeyCJXXKTIREPWFMC-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.27
Rot. Bonds7

About 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 156824049) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID156824049
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(NCCCCN)c2cc1OC
InChIInChI=1S/C16H20N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-10-11(9-18)16(12)19-6-4-3-5-17/h7-8,10H,3-6,17H2,1-2H3,(H,19,20)
InChIKeyCJXXKTIREPWFMC-UHFFFAOYSA-N
XLogP2.27
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824040
5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl carbamate
CID 175452445
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoyl carbamate
CID 175452464
3-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]propylsulfamoylcarbamic acid
CID 166693177
tert-butyl-[5-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]pentylsulfamoyl]carbamic acid
CID 166071311
4-(5-aminopentylsulfanyl)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156823975
6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067
6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile
CID 142857793
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 156824049) is 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(NCCCCN)c2cc1OC.
What is the InChIKey of 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is CJXXKTIREPWFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-10-11(9-18)16(12)19-6-4-3-5-17/h7-8,10H,3-6,17H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 156824049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).