N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine

C17H15ClN2 — CID 45486914

IUPACN-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine
SMILESClc1ccc(CCNc2nccc3ccccc23)cc1
InChIInChI=1S/C17H15ClN2/c18-15-7-5-13(6-8-15)9-11-19-17-16-4-2-1-3-14(16)10-12-20-17/h1-8,10,12H,9,11H2,(H,19,20)
InChIKeyFJNNLTGYKLURMR-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.54
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine

N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine (PubChem CID 45486914) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine
PubChem CID45486914
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine
SMILESClc1ccc(CCNc2nccc3ccccc23)cc1
InChIInChI=1S/C17H15ClN2/c18-15-7-5-13(6-8-15)9-11-19-17-16-4-2-1-3-14(16)10-12-20-17/h1-8,10,12H,9,11H2,(H,19,20)
InChIKeyFJNNLTGYKLURMR-UHFFFAOYSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine (CID 45486914) is N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine is Clc1ccc(CCNc2nccc3ccccc23)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine?
The InChIKey is FJNNLTGYKLURMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2/c18-15-7-5-13(6-8-15)9-11-19-17-16-4-2-1-3-14(16)10-12-20-17/h1-8,10,12H,9,11H2,(H,19,20).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine?
N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine has a molecular weight of 282.77 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]isoquinolin-1-amine is sourced from PubChem (CID 45486914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).