1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine

C23H41N3 — CID 168819987

IUPAC1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine
SMILESCC(C)(C)N=C(N1CCCC2CCCCC21)N1CCCC2CCCCC21
InChIInChI=1S/C23H41N3/c1-23(2,3)24-22(25-16-8-12-18-10-4-6-14-20(18)25)26-17-9-13-19-11-5-7-15-21(19)26/h18-21H,4-17H2,1-3H3
InChIKeyVAOGCCRKRZEOOG-UHFFFAOYSA-N
MW359.60 g/mol
LogP5.45
Rot. Bonds

About 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine

1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine (PubChem CID 168819987) has the molecular formula C23H41N3 and a molecular weight of 359.60 g/mol. Its IUPAC name is 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine.

Molecular Properties

Compound Name1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine
PubChem CID168819987
Molecular FormulaC23H41N3
Molecular Weight359.60 g/mol
Exact Mass359.33
IUPAC Name1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine
SMILESCC(C)(C)N=C(N1CCCC2CCCCC21)N1CCCC2CCCCC21
InChIInChI=1S/C23H41N3/c1-23(2,3)24-22(25-16-8-12-18-10-4-6-14-20(18)25)26-17-9-13-19-11-5-7-15-21(19)26/h18-21H,4-17H2,1-3H3
InChIKeyVAOGCCRKRZEOOG-UHFFFAOYSA-N
XLogP5.45
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine?
The IUPAC name of 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine (CID 168819987) is 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine.
What is the SMILES notation for 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine?
The canonical SMILES for 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine is CC(C)(C)N=C(N1CCCC2CCCCC21)N1CCCC2CCCCC21.
What is the InChIKey of 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine?
The InChIKey is VAOGCCRKRZEOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3/c1-23(2,3)24-22(25-16-8-12-18-10-4-6-14-20(18)25)26-17-9-13-19-11-5-7-15-21(19)26/h18-21H,4-17H2,1-3H3.
What are the key properties of 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine?
1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine has a molecular weight of 359.60 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-tert-butylmethanimine is sourced from PubChem (CID 168819987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).