N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine

C21H29N — CID 139994372

IUPACN-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine
SMILESCCCC/N=C(\C)c1ccccc1C1C(C)=C(C)C(C)=C1C
InChIInChI=1S/C21H29N/c1-7-8-13-22-18(6)19-11-9-10-12-20(19)21-16(4)14(2)15(3)17(21)5/h9-12,21H,7-8,13H2,1-6H3/b22-18+
InChIKeyOIEQBQSFRUHQIG-RELWKKBWSA-N
MW295.47 g/mol
LogP6.07
Rot. Bonds5

About N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine

N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine (PubChem CID 139994372) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine.

Molecular Properties

Compound NameN-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine
PubChem CID139994372
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC NameN-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine
SMILESCCCC/N=C(\C)c1ccccc1C1C(C)=C(C)C(C)=C1C
InChIInChI=1S/C21H29N/c1-7-8-13-22-18(6)19-11-9-10-12-20(19)21-16(4)14(2)15(3)17(21)5/h9-12,21H,7-8,13H2,1-6H3/b22-18+
InChIKeyOIEQBQSFRUHQIG-RELWKKBWSA-N
XLogP6.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 9879368
CID 9879368
CID 11829725
CID 11829725
CID 32719
CID 32719
CID 104403
CID 104403
CID 231502
CID 231502
CID 45048805
CID 45048805
CID 2842456
CID 2842456
CID 24747746
CID 24747746
CID 68845701
CID 68845701
CID 261893
CID 261893
CID 594161
CID 594161
CID 525554
CID 525554

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine?
The IUPAC name of N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine (CID 139994372) is N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine.
What is the SMILES notation for N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine?
The canonical SMILES for N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine is CCCC/N=C(\C)c1ccccc1C1C(C)=C(C)C(C)=C1C.
What is the InChIKey of N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine?
The InChIKey is OIEQBQSFRUHQIG-RELWKKBWSA-N. The full InChI is InChI=1S/C21H29N/c1-7-8-13-22-18(6)19-11-9-10-12-20(19)21-16(4)14(2)15(3)17(21)5/h9-12,21H,7-8,13H2,1-6H3/b22-18+.
What are the key properties of N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine?
N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine has a molecular weight of 295.47 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenyl]ethanimine is sourced from PubChem (CID 139994372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).