N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine

C12H22N2 — CID 156533464

IUPACN,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine
SMILESC/N=C1/C2CC(C)CCC2CCN1C
InChIInChI=1S/C12H22N2/c1-9-4-5-10-6-7-14(3)12(13-2)11(10)8-9/h9-11H,4-8H2,1-3H3/b13-12-
InChIKeyROVRETWMUVVGDQ-SEYXRHQNSA-N
MW194.32 g/mol
LogP2.40
Rot. Bonds

About N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine

N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine (PubChem CID 156533464) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine.

Molecular Properties

Compound NameN,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine
PubChem CID156533464
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine
SMILESC/N=C1/C2CC(C)CCC2CCN1C
InChIInChI=1S/C12H22N2/c1-9-4-5-10-6-7-14(3)12(13-2)11(10)8-9/h9-11H,4-8H2,1-3H3/b13-12-
InChIKeyROVRETWMUVVGDQ-SEYXRHQNSA-N
XLogP2.40
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine?
The IUPAC name of N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine (CID 156533464) is N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine.
What is the SMILES notation for N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine?
The canonical SMILES for N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine is C/N=C1/C2CC(C)CCC2CCN1C.
What is the InChIKey of N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine?
The InChIKey is ROVRETWMUVVGDQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H22N2/c1-9-4-5-10-6-7-14(3)12(13-2)11(10)8-9/h9-11H,4-8H2,1-3H3/b13-12-.
What are the key properties of N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine?
N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine has a molecular weight of 194.32 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine is sourced from PubChem (CID 156533464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).