6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine

C18H17Cl2N3 — CID 53320703

IUPAC6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine
SMILESNc1nccc2cc(CNCCc3ccc(Cl)c(Cl)c3)ccc12
InChIInChI=1S/C18H17Cl2N3/c19-16-4-2-12(10-17(16)20)5-7-22-11-13-1-3-15-14(9-13)6-8-23-18(15)21/h1-4,6,8-10,22H,5,7,11H2,(H2,21,23)
InChIKeyBIJYCMAPFSDOCZ-UHFFFAOYSA-N
MW346.26 g/mol
LogP4.46
Rot. Bonds5

About 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine

6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine (PubChem CID 53320703) has the molecular formula C18H17Cl2N3 and a molecular weight of 346.26 g/mol. Its IUPAC name is 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine
PubChem CID53320703
Molecular FormulaC18H17Cl2N3
Molecular Weight346.26 g/mol
Exact Mass345.08
IUPAC Name6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine
SMILESNc1nccc2cc(CNCCc3ccc(Cl)c(Cl)c3)ccc12
InChIInChI=1S/C18H17Cl2N3/c19-16-4-2-12(10-17(16)20)5-7-22-11-13-1-3-15-14(9-13)6-8-23-18(15)21/h1-4,6,8-10,22H,5,7,11H2,(H2,21,23)
InChIKeyBIJYCMAPFSDOCZ-UHFFFAOYSA-N
XLogP4.46
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 54.46
H-Bond Donors ≤ 52
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 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine?
The IUPAC name of 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine (CID 53320703) is 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine.
What is the SMILES notation for 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine?
The canonical SMILES for 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine is Nc1nccc2cc(CNCCc3ccc(Cl)c(Cl)c3)ccc12.
What is the InChIKey of 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine?
The InChIKey is BIJYCMAPFSDOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3/c19-16-4-2-12(10-17(16)20)5-7-22-11-13-1-3-15-14(9-13)6-8-23-18(15)21/h1-4,6,8-10,22H,5,7,11H2,(H2,21,23).
What are the key properties of 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine?
6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine has a molecular weight of 346.26 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3,4-dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine is sourced from PubChem (CID 53320703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).