2-(4-aminobutyl)-6-methylisoquinolin-1-one

C14H18N2O — CID 82063079

IUPAC2-(4-aminobutyl)-6-methylisoquinolin-1-one
SMILESCc1ccc2c(=O)n(CCCCN)ccc2c1
InChIInChI=1S/C14H18N2O/c1-11-4-5-13-12(10-11)6-9-16(14(13)17)8-3-2-7-15/h4-6,9-10H,2-3,7-8,15H2,1H3
InChIKeySFUNJOUTDSOGIH-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.05
Rot. Bonds4

About 2-(4-aminobutyl)-6-methylisoquinolin-1-one

2-(4-aminobutyl)-6-methylisoquinolin-1-one (PubChem CID 82063079) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(4-aminobutyl)-6-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-(4-aminobutyl)-6-methylisoquinolin-1-one
PubChem CID82063079
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-(4-aminobutyl)-6-methylisoquinolin-1-one
SMILESCc1ccc2c(=O)n(CCCCN)ccc2c1
InChIInChI=1S/C14H18N2O/c1-11-4-5-13-12(10-11)6-9-16(14(13)17)8-3-2-7-15/h4-6,9-10H,2-3,7-8,15H2,1H3
InChIKeySFUNJOUTDSOGIH-UHFFFAOYSA-N
XLogP2.05
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.05
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 2-(4-aminobutyl)-6-methylisoquinolin-1-one?
The IUPAC name of 2-(4-aminobutyl)-6-methylisoquinolin-1-one (CID 82063079) is 2-(4-aminobutyl)-6-methylisoquinolin-1-one.
What is the SMILES notation for 2-(4-aminobutyl)-6-methylisoquinolin-1-one?
The canonical SMILES for 2-(4-aminobutyl)-6-methylisoquinolin-1-one is Cc1ccc2c(=O)n(CCCCN)ccc2c1.
What is the InChIKey of 2-(4-aminobutyl)-6-methylisoquinolin-1-one?
The InChIKey is SFUNJOUTDSOGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-4-5-13-12(10-11)6-9-16(14(13)17)8-3-2-7-15/h4-6,9-10H,2-3,7-8,15H2,1H3.
What are the key properties of 2-(4-aminobutyl)-6-methylisoquinolin-1-one?
2-(4-aminobutyl)-6-methylisoquinolin-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-6-methylisoquinolin-1-one is sourced from PubChem (CID 82063079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).