N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine

C21H33N — CID 162877836

IUPACN-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine
SMILESC=NC12CC=C(C)C3C(C=C(C)C)CC(C)C(CCC1C)C32
InChIInChI=1S/C21H33N/c1-13(2)11-17-12-15(4)18-8-7-16(5)21(22-6)10-9-14(3)19(17)20(18)21/h9,11,15-20H,6-8,10,12H2,1-5H3
InChIKeyBBWZURJIVMADBA-UHFFFAOYSA-N
MW299.50 g/mol
LogP5.68
Rot. Bonds2

About N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine

N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine (PubChem CID 162877836) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine.

Molecular Properties

Compound NameN-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine
PubChem CID162877836
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC NameN-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine
SMILESC=NC12CC=C(C)C3C(C=C(C)C)CC(C)C(CCC1C)C32
InChIInChI=1S/C21H33N/c1-13(2)11-17-12-15(4)18-8-7-16(5)21(22-6)10-9-14(3)19(17)20(18)21/h9,11,15-20H,6-8,10,12H2,1-5H3
InChIKeyBBWZURJIVMADBA-UHFFFAOYSA-N
XLogP5.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 58067904
[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide
CID 163120385
10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene
CID 72975118
[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide
CID 163152926
(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
CID 56602474
(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
CID 163035558
(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one
CID 71507798
N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide
CID 162892394
5-(1,1-dichloroprop-1-en-2-yl)-3,8-dimethyl-4,4a,5,6,7,8-hexahydro-1H-naphthalene-1,8a-diol
CID 91259452
(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 58067902
(4S,7S,8S)-4,7,8-trimethyl-4-(methylideneamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3-diol
CID 163546696
(3aR,4R,7S)-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 58067883

Frequently Asked Questions

What is the IUPAC name of N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine?
The IUPAC name of N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine (CID 162877836) is N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine.
What is the SMILES notation for N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine?
The canonical SMILES for N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine is C=NC12CC=C(C)C3C(C=C(C)C)CC(C)C(CCC1C)C32.
What is the InChIKey of N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine?
The InChIKey is BBWZURJIVMADBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N/c1-13(2)11-17-12-15(4)18-8-7-16(5)21(22-6)10-9-14(3)19(17)20(18)21/h9,11,15-20H,6-8,10,12H2,1-5H3.
What are the key properties of N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine?
N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine has a molecular weight of 299.50 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine is sourced from PubChem (CID 162877836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).