3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine

C15H19ClN2 — CID 61255556

IUPAC3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine
SMILESCCCN(CC)c1nc(CCl)cc2ccccc12
InChIInChI=1S/C15H19ClN2/c1-3-9-18(4-2)15-14-8-6-5-7-12(14)10-13(11-16)17-15/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyCLLJTJNOENFASH-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.21
Rot. Bonds5

About 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine

3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine (PubChem CID 61255556) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine
PubChem CID61255556
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine
SMILESCCCN(CC)c1nc(CCl)cc2ccccc12
InChIInChI=1S/C15H19ClN2/c1-3-9-18(4-2)15-14-8-6-5-7-12(14)10-13(11-16)17-15/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyCLLJTJNOENFASH-UHFFFAOYSA-N
XLogP4.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine?
The IUPAC name of 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine (CID 61255556) is 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine.
What is the SMILES notation for 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine?
The canonical SMILES for 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine is CCCN(CC)c1nc(CCl)cc2ccccc12.
What is the InChIKey of 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine?
The InChIKey is CLLJTJNOENFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-3-9-18(4-2)15-14-8-6-5-7-12(14)10-13(11-16)17-15/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine?
3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine has a molecular weight of 262.78 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-ethyl-N-propylisoquinolin-1-amine is sourced from PubChem (CID 61255556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).