benzo[f]isoquinoline;N-butylbutan-1-amine

C21H28N2 — CID 69134748

IUPACbenzo[f]isoquinoline;N-butylbutan-1-amine
SMILESCCCCNCCCC.c1ccc2c(c1)ccc1cnccc12
InChIInChI=1S/C13H9N.C8H19N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12;1-3-5-7-9-8-6-4-2/h1-9H;9H,3-8H2,1-2H3
InChIKeyCVYUJYYOLUSWDV-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.56
Rot. Bonds6

About benzo[f]isoquinoline;N-butylbutan-1-amine

benzo[f]isoquinoline;N-butylbutan-1-amine (PubChem CID 69134748) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is benzo[f]isoquinoline;N-butylbutan-1-amine.

Molecular Properties

Compound Namebenzo[f]isoquinoline;N-butylbutan-1-amine
PubChem CID69134748
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Namebenzo[f]isoquinoline;N-butylbutan-1-amine
SMILESCCCCNCCCC.c1ccc2c(c1)ccc1cnccc12
InChIInChI=1S/C13H9N.C8H19N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12;1-3-5-7-9-8-6-4-2/h1-9H;9H,3-8H2,1-2H3
InChIKeyCVYUJYYOLUSWDV-UHFFFAOYSA-N
XLogP5.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[f]isoquinoline;N-butylbutan-1-amine?
The IUPAC name of benzo[f]isoquinoline;N-butylbutan-1-amine (CID 69134748) is benzo[f]isoquinoline;N-butylbutan-1-amine.
What is the SMILES notation for benzo[f]isoquinoline;N-butylbutan-1-amine?
The canonical SMILES for benzo[f]isoquinoline;N-butylbutan-1-amine is CCCCNCCCC.c1ccc2c(c1)ccc1cnccc12.
What is the InChIKey of benzo[f]isoquinoline;N-butylbutan-1-amine?
The InChIKey is CVYUJYYOLUSWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C8H19N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12;1-3-5-7-9-8-6-4-2/h1-9H;9H,3-8H2,1-2H3.
What are the key properties of benzo[f]isoquinoline;N-butylbutan-1-amine?
benzo[f]isoquinoline;N-butylbutan-1-amine has a molecular weight of 308.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f]isoquinoline;N-butylbutan-1-amine is sourced from PubChem (CID 69134748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).