3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine

C18H23ClN2 — CID 63446295

IUPAC3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine
SMILESCC1CCCC(N(C)c2nc(CCl)cc3ccccc23)C1
InChIInChI=1S/C18H23ClN2/c1-13-6-5-8-16(10-13)21(2)18-17-9-4-3-7-14(17)11-15(12-19)20-18/h3-4,7,9,11,13,16H,5-6,8,10,12H2,1-2H3
InChIKeyOTKOJRJXXSEGLW-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.99
Rot. Bonds3

About 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine

3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine (PubChem CID 63446295) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine
PubChem CID63446295
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine
SMILESCC1CCCC(N(C)c2nc(CCl)cc3ccccc23)C1
InChIInChI=1S/C18H23ClN2/c1-13-6-5-8-16(10-13)21(2)18-17-9-4-3-7-14(17)11-15(12-19)20-18/h3-4,7,9,11,13,16H,5-6,8,10,12H2,1-2H3
InChIKeyOTKOJRJXXSEGLW-UHFFFAOYSA-N
XLogP4.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.99
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 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine?
The IUPAC name of 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine (CID 63446295) is 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine.
What is the SMILES notation for 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine?
The canonical SMILES for 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine is CC1CCCC(N(C)c2nc(CCl)cc3ccccc23)C1.
What is the InChIKey of 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine?
The InChIKey is OTKOJRJXXSEGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-13-6-5-8-16(10-13)21(2)18-17-9-4-3-7-14(17)11-15(12-19)20-18/h3-4,7,9,11,13,16H,5-6,8,10,12H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine?
3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine has a molecular weight of 302.85 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)isoquinolin-1-amine is sourced from PubChem (CID 63446295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).