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

C20H27N — CID 23015400

IUPACN-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine
SMILESCC1=CC(C)C(c2ccccc2/C(C)=N/C(C)(C)C)=C1C
InChIInChI=1S/C20H27N/c1-13-12-14(2)19(15(13)3)18-11-9-8-10-17(18)16(4)21-20(5,6)7/h8-12,14H,1-7H3/b21-16+
InChIKeyBCBWWESWJHPDDY-LTGZKZEYSA-N
MW281.44 g/mol
LogP5.66
Rot. Bonds2

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

N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine (PubChem CID 23015400) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine.

Molecular Properties

Compound NameN-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine
PubChem CID23015400
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC NameN-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine
SMILESCC1=CC(C)C(c2ccccc2/C(C)=N/C(C)(C)C)=C1C
InChIInChI=1S/C20H27N/c1-13-12-14(2)19(15(13)3)18-11-9-8-10-17(18)16(4)21-20(5,6)7/h8-12,14H,1-7H3/b21-16+
InChIKeyBCBWWESWJHPDDY-LTGZKZEYSA-N
XLogP5.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.66
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-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine?
The IUPAC name of N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine (CID 23015400) is N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine.
What is the SMILES notation for N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine?
The canonical SMILES for N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine is CC1=CC(C)C(c2ccccc2/C(C)=N/C(C)(C)C)=C1C.
What is the InChIKey of N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine?
The InChIKey is BCBWWESWJHPDDY-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H27N/c1-13-12-14(2)19(15(13)3)18-11-9-8-10-17(18)16(4)21-20(5,6)7/h8-12,14H,1-7H3/b21-16+.
What are the key properties of N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine?
N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine has a molecular weight of 281.44 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)phenyl]ethanimine is sourced from PubChem (CID 23015400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).