3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one

C17H22Cl2N2O2 — CID 22175416

IUPAC3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one
SMILESCCCCOc1c(CN)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H22Cl2N2O2/c1-4-5-6-23-16-11-7-13(18)14(19)8-12(11)17(22)21(10(2)3)15(16)9-20/h7-8,10H,4-6,9,20H2,1-3H3
InChIKeyFRISJCBYAXNCAT-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.53
Rot. Bonds6

About 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one

3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one (PubChem CID 22175416) has the molecular formula C17H22Cl2N2O2 and a molecular weight of 357.28 g/mol. Its IUPAC name is 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one
PubChem CID22175416
Molecular FormulaC17H22Cl2N2O2
Molecular Weight357.28 g/mol
Exact Mass356.11
IUPAC Name3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one
SMILESCCCCOc1c(CN)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H22Cl2N2O2/c1-4-5-6-23-16-11-7-13(18)14(19)8-12(11)17(22)21(10(2)3)15(16)9-20/h7-8,10H,4-6,9,20H2,1-3H3
InChIKeyFRISJCBYAXNCAT-UHFFFAOYSA-N
XLogP4.53
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.53
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-6,7-dichloro-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one (CID 22175416) is 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one is CCCCOc1c(CN)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one?
The InChIKey is FRISJCBYAXNCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O2/c1-4-5-6-23-16-11-7-13(18)14(19)8-12(11)17(22)21(10(2)3)15(16)9-20/h7-8,10H,4-6,9,20H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one?
3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one has a molecular weight of 357.28 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 22175416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).