N-butyl-7-pyridin-4-ylisoquinolin-1-amine

C18H19N3 — CID 44530154

IUPACN-butyl-7-pyridin-4-ylisoquinolin-1-amine
SMILESCCCCNc1nccc2ccc(-c3ccncc3)cc12
InChIInChI=1S/C18H19N3/c1-2-3-9-20-18-17-13-16(14-6-10-19-11-7-14)5-4-15(17)8-12-21-18/h4-8,10-13H,2-3,9H2,1H3,(H,20,21)
InChIKeyMBDVOMMZJZVFLP-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.51
Rot. Bonds5

About N-butyl-7-pyridin-4-ylisoquinolin-1-amine

N-butyl-7-pyridin-4-ylisoquinolin-1-amine (PubChem CID 44530154) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-butyl-7-pyridin-4-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-butyl-7-pyridin-4-ylisoquinolin-1-amine
PubChem CID44530154
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC NameN-butyl-7-pyridin-4-ylisoquinolin-1-amine
SMILESCCCCNc1nccc2ccc(-c3ccncc3)cc12
InChIInChI=1S/C18H19N3/c1-2-3-9-20-18-17-13-16(14-6-10-19-11-7-14)5-4-15(17)8-12-21-18/h4-8,10-13H,2-3,9H2,1H3,(H,20,21)
InChIKeyMBDVOMMZJZVFLP-UHFFFAOYSA-N
XLogP4.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-butyl-7-pyridin-4-ylisoquinolin-1-amine?
The IUPAC name of N-butyl-7-pyridin-4-ylisoquinolin-1-amine (CID 44530154) is N-butyl-7-pyridin-4-ylisoquinolin-1-amine.
What is the SMILES notation for N-butyl-7-pyridin-4-ylisoquinolin-1-amine?
The canonical SMILES for N-butyl-7-pyridin-4-ylisoquinolin-1-amine is CCCCNc1nccc2ccc(-c3ccncc3)cc12.
What is the InChIKey of N-butyl-7-pyridin-4-ylisoquinolin-1-amine?
The InChIKey is MBDVOMMZJZVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-2-3-9-20-18-17-13-16(14-6-10-19-11-7-14)5-4-15(17)8-12-21-18/h4-8,10-13H,2-3,9H2,1H3,(H,20,21).
What are the key properties of N-butyl-7-pyridin-4-ylisoquinolin-1-amine?
N-butyl-7-pyridin-4-ylisoquinolin-1-amine has a molecular weight of 277.37 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-pyridin-4-ylisoquinolin-1-amine is sourced from PubChem (CID 44530154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).