N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine

C14H23N — CID 91528900

IUPACN-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine
SMILESCCCC/N=C1\C=CC(C)(C)CC(C)=C1
InChIInChI=1S/C14H23N/c1-5-6-9-15-13-7-8-14(3,4)11-12(2)10-13/h7-8,10H,5-6,9,11H2,1-4H3/b15-13+
InChIKeySJPWWEVOUARJRE-FYWRMAATSA-N
MW205.34 g/mol
LogP4.16
Rot. Bonds3

About N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine

N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine (PubChem CID 91528900) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound NameN-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine
PubChem CID91528900
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC NameN-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine
SMILESCCCC/N=C1\C=CC(C)(C)CC(C)=C1
InChIInChI=1S/C14H23N/c1-5-6-9-15-13-7-8-14(3,4)11-12(2)10-13/h7-8,10H,5-6,9,11H2,1-4H3/b15-13+
InChIKeySJPWWEVOUARJRE-FYWRMAATSA-N
XLogP4.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.16
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

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CID 58139020
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CID 58263444
4-tert-butyl-5-ethenyl-2H-pyrrole
CID 58263748
N,2,2,7-tetramethyloct-6-en-3-imine
CID 58590902
2,3-ditert-butyl-5-methyl-2H-pyrrole
CID 59865772
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
6-Tert-butyl-2-ethyl-2,3-dihydropyridine
CID 89195170
2-tert-butyl-3-ethyl-5-methyl-2H-pyrrole
CID 89220671
(4Z)-5-ethyl-3,3-dimethyl-4-propylidene-2H-pyrrole
CID 90739607
6,6-dimethyl-3,5-dihydro-2H-cyclohepta[b]pyrrole
CID 90855606
7-tert-butyl-4-methyl-3-propan-2-yl-3,4-dihydro-2H-azepine
CID 90924955
(Z)-N-ethyl-3,3-dimethylnon-5-en-4-imine
CID 91085626

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine?
The IUPAC name of N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine (CID 91528900) is N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine.
What is the SMILES notation for N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine?
The canonical SMILES for N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine is CCCC/N=C1\C=CC(C)(C)CC(C)=C1.
What is the InChIKey of N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine?
The InChIKey is SJPWWEVOUARJRE-FYWRMAATSA-N. The full InChI is InChI=1S/C14H23N/c1-5-6-9-15-13-7-8-14(3,4)11-12(2)10-13/h7-8,10H,5-6,9,11H2,1-4H3/b15-13+.
What are the key properties of N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine?
N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine has a molecular weight of 205.34 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 91528900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).