4-isoquinolin-1-ylbutan-1-amine

C13H16N2 — CID 57124136

IUPAC4-isoquinolin-1-ylbutan-1-amine
SMILESNCCCCc1nccc2ccccc12
InChIInChI=1S/C13H16N2/c14-9-4-3-7-13-12-6-2-1-5-11(12)8-10-15-13/h1-2,5-6,8,10H,3-4,7,9,14H2
InChIKeyRRKHDEUZTKBLLG-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.52
Rot. Bonds4

About 4-isoquinolin-1-ylbutan-1-amine

4-isoquinolin-1-ylbutan-1-amine (PubChem CID 57124136) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-isoquinolin-1-ylbutan-1-amine.

Molecular Properties

Compound Name4-isoquinolin-1-ylbutan-1-amine
PubChem CID57124136
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name4-isoquinolin-1-ylbutan-1-amine
SMILESNCCCCc1nccc2ccccc12
InChIInChI=1S/C13H16N2/c14-9-4-3-7-13-12-6-2-1-5-11(12)8-10-15-13/h1-2,5-6,8,10H,3-4,7,9,14H2
InChIKeyRRKHDEUZTKBLLG-UHFFFAOYSA-N
XLogP2.52
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloroisoquinolin-1-yl)butan-1-amine
CID 82577669
1-dodecylisoquinoline;hydroiodide
CID 173144441
ethane;isoquinolin-1-ylmethanamine
CID 145267324
1-(2-chloroethyl)isoquinoline
CID 67627404
1-(4-cyclohexylbutyl)isoquinoline
CID 162400552
3-(5-fluoroisoquinolin-1-yl)propan-1-amine
CID 82576520
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
4-quinolin-4-ylbutan-1-amine
CID 10559963
isoquinolin-1-amine;pentan-1-amine
CID 68813613
3-(8-methylisoquinolin-1-yl)propan-1-amine
CID 82576542
5-quinolin-4-ylpentan-1-amine
CID 71089574
1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline
CID 23631798

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-1-ylbutan-1-amine?
The IUPAC name of 4-isoquinolin-1-ylbutan-1-amine (CID 57124136) is 4-isoquinolin-1-ylbutan-1-amine.
What is the SMILES notation for 4-isoquinolin-1-ylbutan-1-amine?
The canonical SMILES for 4-isoquinolin-1-ylbutan-1-amine is NCCCCc1nccc2ccccc12.
What is the InChIKey of 4-isoquinolin-1-ylbutan-1-amine?
The InChIKey is RRKHDEUZTKBLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c14-9-4-3-7-13-12-6-2-1-5-11(12)8-10-15-13/h1-2,5-6,8,10H,3-4,7,9,14H2.
What are the key properties of 4-isoquinolin-1-ylbutan-1-amine?
4-isoquinolin-1-ylbutan-1-amine has a molecular weight of 200.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-1-ylbutan-1-amine is sourced from PubChem (CID 57124136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).