4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine

C20H33N — CID 129274500

IUPAC4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine
SMILES[H]/N=C(/C(C1=CC(C)(C)C=CC=C1)C(C)(C)CC)C(C)(C)C
InChIInChI=1S/C20H33N/c1-9-20(7,8)16(17(21)18(2,3)4)15-12-10-11-13-19(5,6)14-15/h10-14,16,21H,9H2,1-8H3/b21-17-
InChIKeyANOYDMRSXIDHNX-FXBPSFAMSA-N
MW287.49 g/mol
LogP6.18
Rot. Bonds4

About 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine

4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine (PubChem CID 129274500) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine.

Molecular Properties

Compound Name4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine
PubChem CID129274500
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine
SMILES[H]/N=C(/C(C1=CC(C)(C)C=CC=C1)C(C)(C)CC)C(C)(C)C
InChIInChI=1S/C20H33N/c1-9-20(7,8)16(17(21)18(2,3)4)15-12-10-11-13-19(5,6)14-15/h10-14,16,21H,9H2,1-8H3/b21-17-
InChIKeyANOYDMRSXIDHNX-FXBPSFAMSA-N
XLogP6.18
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine with MolForge

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Related Compounds

4-butan-2-ylidene-6-ethyl-9-[2-[6-(3-fluoro-2-methylpenta-1,4-dien-3-yl)-2H-borepin-3-yl]ethyl]-9,10-dimethyldodec-1-en-3-imine
CID 91266149
2,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 17962987
19,21-Dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
CID 54130774
2-Cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 58555275
(3S)-3-(4-octylcyclohexa-2,4-dien-1-yl)cyclopentan-1-imine
CID 68219189
(4R)-2-[(1S)-cyclohex-2-en-1-yl]-2,4-dimethylhexan-3-imine
CID 87279105
(4S)-2-cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 87279106
(9Z,30Z)-19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
CID 88658812
(E)-7-ethenyl-4-methyl-8-propyldodec-6-en-3-imine
CID 89196812
(4E)-5-ethyl-7,9,13,16-tetramethyl-8-methylideneheptadeca-4,11,13-trien-2-imine
CID 90720795
1-[2-[[4-(2,5-Dimethylhepta-2,4-dienyl)cycloheptyl]methyl]cyclopropyl]propan-1-imine
CID 90751454
2-Cyclohexa-1,5-dien-1-yl-6,6-dimethylcyclohept-2-ene-1,4-diimine
CID 90793702

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine?
The IUPAC name of 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine (CID 129274500) is 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine.
What is the SMILES notation for 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine?
The canonical SMILES for 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine is [H]/N=C(/C(C1=CC(C)(C)C=CC=C1)C(C)(C)CC)C(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine?
The InChIKey is ANOYDMRSXIDHNX-FXBPSFAMSA-N. The full InChI is InChI=1S/C20H33N/c1-9-20(7,8)16(17(21)18(2,3)4)15-12-10-11-13-19(5,6)14-15/h10-14,16,21H,9H2,1-8H3/b21-17-.
What are the key properties of 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine?
4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine has a molecular weight of 287.49 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2,5,5-tetramethylheptan-3-imine is sourced from PubChem (CID 129274500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).