5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine

C20H33N3 — CID 134216979

IUPAC5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine
SMILESC/N=C/C1=C(C)C=C2CCN(C)CC2(C(C)CC/C(C)=N/C)C1
InChIInChI=1S/C20H33N3/c1-15-11-19-9-10-23(6)14-20(19,12-18(15)13-21-4)16(2)7-8-17(3)22-5/h11,13,16H,7-10,12,14H2,1-6H3/b21-13+,22-17+
InChIKeyXBCXBTGYJPLUEL-BRAPJGFWSA-N
MW315.51 g/mol
LogP4.16
Rot. Bonds5

About 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine

5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine (PubChem CID 134216979) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine.

Molecular Properties

Compound Name5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine
PubChem CID134216979
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine
SMILESC/N=C/C1=C(C)C=C2CCN(C)CC2(C(C)CC/C(C)=N/C)C1
InChIInChI=1S/C20H33N3/c1-15-11-19-9-10-23(6)14-20(19,12-18(15)13-21-4)16(2)7-8-17(3)22-5/h11,13,16H,7-10,12,14H2,1-6H3/b21-13+,22-17+
InChIKeyXBCXBTGYJPLUEL-BRAPJGFWSA-N
XLogP4.16
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine?
The IUPAC name of 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine (CID 134216979) is 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine.
What is the SMILES notation for 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine?
The canonical SMILES for 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine is C/N=C/C1=C(C)C=C2CCN(C)CC2(C(C)CC/C(C)=N/C)C1.
What is the InChIKey of 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine?
The InChIKey is XBCXBTGYJPLUEL-BRAPJGFWSA-N. The full InChI is InChI=1S/C20H33N3/c1-15-11-19-9-10-23(6)14-20(19,12-18(15)13-21-4)16(2)7-8-17(3)22-5/h11,13,16H,7-10,12,14H2,1-6H3/b21-13+,22-17+.
What are the key properties of 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine?
5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine has a molecular weight of 315.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dimethyl-7-(methyliminomethyl)-1,3,4,8-tetrahydroisoquinolin-8a-yl]-N-methylhexan-2-imine is sourced from PubChem (CID 134216979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).