4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine

C16H19ClN2 — CID 106769158

IUPAC4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine
SMILESCN(CC1CCC1)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C16H19ClN2/c1-19(11-12-5-4-6-12)16-15-8-3-2-7-14(15)13(9-17)10-18-16/h2-3,7-8,10,12H,4-6,9,11H2,1H3
InChIKeyVSSIYFVFGOLVMS-UHFFFAOYSA-N
MW274.80 g/mol
LogP4.21
Rot. Bonds4

About 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine

4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine (PubChem CID 106769158) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine
PubChem CID106769158
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine
SMILESCN(CC1CCC1)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C16H19ClN2/c1-19(11-12-5-4-6-12)16-15-8-3-2-7-14(15)13(9-17)10-18-16/h2-3,7-8,10,12H,4-6,9,11H2,1H3
InChIKeyVSSIYFVFGOLVMS-UHFFFAOYSA-N
XLogP4.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine?
The IUPAC name of 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine (CID 106769158) is 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine?
The canonical SMILES for 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine is CN(CC1CCC1)c1ncc(CCl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine?
The InChIKey is VSSIYFVFGOLVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-19(11-12-5-4-6-12)16-15-8-3-2-7-14(15)13(9-17)10-18-16/h2-3,7-8,10,12H,4-6,9,11H2,1H3.
What are the key properties of 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine?
4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine has a molecular weight of 274.80 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine is sourced from PubChem (CID 106769158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).