4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline

C18H22ClNO — CID 106769612

IUPAC4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline
SMILESCC1CC(C)CC(Oc2ncc(CCl)c3ccccc23)C1
InChIInChI=1S/C18H22ClNO/c1-12-7-13(2)9-15(8-12)21-18-17-6-4-3-5-16(17)14(10-19)11-20-18/h3-6,11-13,15H,7-10H2,1-2H3
InChIKeyAXQJPYUDXKGTIB-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.18
Rot. Bonds3

About 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline

4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline (PubChem CID 106769612) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline
PubChem CID106769612
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline
SMILESCC1CC(C)CC(Oc2ncc(CCl)c3ccccc23)C1
InChIInChI=1S/C18H22ClNO/c1-12-7-13(2)9-15(8-12)21-18-17-6-4-3-5-16(17)14(10-19)11-20-18/h3-6,11-13,15H,7-10H2,1-2H3
InChIKeyAXQJPYUDXKGTIB-UHFFFAOYSA-N
XLogP5.18
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(3,4-dimethylcyclohexyl)oxyisoquinoline
CID 106769614
[1-(3-methylcyclohexyl)oxyisoquinolin-4-yl]methanamine
CID 106777338
3-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxypyridine
CID 64730402
1-chloro-4-(3,5-dimethylcyclohexyl)oxyphthalazine
CID 64730462
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine
CID 102740457
[1-(oxetan-3-yloxy)isoquinolin-4-yl]methanamine
CID 106777582
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 106769394
[1-(3-ethylcyclohexyl)oxyisoquinolin-4-yl]methanol
CID 106768794
[5-chloro-6-(3,5-dimethylcyclohexyl)oxy-3-pyridinyl]methanamine
CID 64730996
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline (CID 106769612) is 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline is CC1CC(C)CC(Oc2ncc(CCl)c3ccccc23)C1.
What is the InChIKey of 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline?
The InChIKey is AXQJPYUDXKGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-12-7-13(2)9-15(8-12)21-18-17-6-4-3-5-16(17)14(10-19)11-20-18/h3-6,11-13,15H,7-10H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline?
4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline has a molecular weight of 303.83 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline is sourced from PubChem (CID 106769612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).