2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline

C11H17N — CID 59639376

IUPAC2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline
SMILESCC1=CC2CCN(C)CC2C=C1
InChIInChI=1S/C11H17N/c1-9-3-4-11-8-12(2)6-5-10(11)7-9/h3-4,7,10-11H,5-6,8H2,1-2H3
InChIKeyHFJHUXJJSBTPGS-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.07
Rot. Bonds

About 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline

2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline (PubChem CID 59639376) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline
PubChem CID59639376
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline
SMILESCC1=CC2CCN(C)CC2C=C1
InChIInChI=1S/C11H17N/c1-9-3-4-11-8-12(2)6-5-10(11)7-9/h3-4,7,10-11H,5-6,8H2,1-2H3
InChIKeyHFJHUXJJSBTPGS-UHFFFAOYSA-N
XLogP2.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The IUPAC name of 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline (CID 59639376) is 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The canonical SMILES for 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline is CC1=CC2CCN(C)CC2C=C1.
What is the InChIKey of 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The InChIKey is HFJHUXJJSBTPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-9-3-4-11-8-12(2)6-5-10(11)7-9/h3-4,7,10-11H,5-6,8H2,1-2H3.
What are the key properties of 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline?
2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline has a molecular weight of 163.26 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3,4,4a,8a-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 59639376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).