3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one

C15H19ClN2O2 — CID 22175470

IUPAC3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one
SMILESCCCCOc1c(CN)n(C)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C15H19ClN2O2/c1-3-4-7-20-14-12-8-10(16)5-6-11(12)15(19)18(2)13(14)9-17/h5-6,8H,3-4,7,9,17H2,1-2H3
InChIKeyVNAPTGVPIXZGQF-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.83
Rot. Bonds5

About 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one

3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one (PubChem CID 22175470) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one
PubChem CID22175470
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one
SMILESCCCCOc1c(CN)n(C)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C15H19ClN2O2/c1-3-4-7-20-14-12-8-10(16)5-6-11(12)15(19)18(2)13(14)9-17/h5-6,8H,3-4,7,9,17H2,1-2H3
InChIKeyVNAPTGVPIXZGQF-UHFFFAOYSA-N
XLogP2.83
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one (CID 22175470) is 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one is CCCCOc1c(CN)n(C)c(=O)c2ccc(Cl)cc12.
What is the InChIKey of 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one?
The InChIKey is VNAPTGVPIXZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-3-4-7-20-14-12-8-10(16)5-6-11(12)15(19)18(2)13(14)9-17/h5-6,8H,3-4,7,9,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one?
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one has a molecular weight of 294.78 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one is sourced from PubChem (CID 22175470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).