1-(azocan-1-yl)-4-(chloromethyl)isoquinoline

C17H21ClN2 — CID 106768958

IUPAC1-(azocan-1-yl)-4-(chloromethyl)isoquinoline
SMILESClCc1cnc(N2CCCCCCC2)c2ccccc12
InChIInChI=1S/C17H21ClN2/c18-12-14-13-19-17(16-9-5-4-8-15(14)16)20-10-6-2-1-3-7-11-20/h4-5,8-9,13H,1-3,6-7,10-12H2
InChIKeyHCVSAIWLVGQRCD-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.74
Rot. Bonds2

About 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline

1-(azocan-1-yl)-4-(chloromethyl)isoquinoline (PubChem CID 106768958) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline.

Molecular Properties

Compound Name1-(azocan-1-yl)-4-(chloromethyl)isoquinoline
PubChem CID106768958
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name1-(azocan-1-yl)-4-(chloromethyl)isoquinoline
SMILESClCc1cnc(N2CCCCCCC2)c2ccccc12
InChIInChI=1S/C17H21ClN2/c18-12-14-13-19-17(16-9-5-4-8-15(14)16)20-10-6-2-1-3-7-11-20/h4-5,8-9,13H,1-3,6-7,10-12H2
InChIKeyHCVSAIWLVGQRCD-UHFFFAOYSA-N
XLogP4.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

[1-(azepan-1-yl)isoquinolin-4-yl]methanol
CID 106767904
4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline
CID 106769011
4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline
CID 106769214
4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane
CID 107458314
4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine
CID 106769219
4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline
CID 106769194
N-methyl-1-[1-(4-methyl-1,4-diazepan-1-yl)isoquinolin-4-yl]methanamine
CID 106774974
N-methyl-1-[1-(4-methylazepan-1-yl)isoquinolin-4-yl]methanamine
CID 106776173
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
4-(azepan-1-yl)quinazoline
CID 5207391
[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-4-yl]methanol
CID 106768440
[1-(4-propylpiperazin-1-yl)isoquinolin-4-yl]methanamine
CID 106774911

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline?
The IUPAC name of 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline (CID 106768958) is 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline.
What is the SMILES notation for 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline?
The canonical SMILES for 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline is ClCc1cnc(N2CCCCCCC2)c2ccccc12.
What is the InChIKey of 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline?
The InChIKey is HCVSAIWLVGQRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c18-12-14-13-19-17(16-9-5-4-8-15(14)16)20-10-6-2-1-3-7-11-20/h4-5,8-9,13H,1-3,6-7,10-12H2.
What are the key properties of 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline?
1-(azocan-1-yl)-4-(chloromethyl)isoquinoline has a molecular weight of 288.82 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-4-(chloromethyl)isoquinoline is sourced from PubChem (CID 106768958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).