4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline

C18H27N — CID 104505025

IUPAC4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC1CC(C)CC(CC2CNCc3ccccc32)C1
InChIInChI=1S/C18H27N/c1-13-7-14(2)9-15(8-13)10-17-12-19-11-16-5-3-4-6-18(16)17/h3-6,13-15,17,19H,7-12H2,1-2H3
InChIKeyQRPASSPBQFGNKM-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.34
Rot. Bonds2

About 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline

4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104505025) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID104505025
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC1CC(C)CC(CC2CNCc3ccccc32)C1
InChIInChI=1S/C18H27N/c1-13-7-14(2)9-15(8-13)10-17-12-19-11-16-5-3-4-6-18(16)17/h3-6,13-15,17,19H,7-12H2,1-2H3
InChIKeyQRPASSPBQFGNKM-UHFFFAOYSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 104505025) is 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline is CC1CC(C)CC(CC2CNCc3ccccc32)C1.
What is the InChIKey of 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is QRPASSPBQFGNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-13-7-14(2)9-15(8-13)10-17-12-19-11-16-5-3-4-6-18(16)17/h3-6,13-15,17,19H,7-12H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 257.42 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104505025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).