1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine

C17H31N — CID 91040051

IUPAC1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine
SMILESCC=CCC1(C)CCC(/C(C)=N/C)CCC1CC
InChIInChI=1S/C17H31N/c1-6-8-12-17(4)13-11-15(14(3)18-5)9-10-16(17)7-2/h6,8,15-16H,7,9-13H2,1-5H3/b8-6?,18-14+
InChIKeySISIQIPMRBDYKP-VOQJGZPRSA-N
MW249.44 g/mol
LogP5.27
Rot. Bonds4

About 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine

1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine (PubChem CID 91040051) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine.

Molecular Properties

Compound Name1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine
PubChem CID91040051
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine
SMILESCC=CCC1(C)CCC(/C(C)=N/C)CCC1CC
InChIInChI=1S/C17H31N/c1-6-8-12-17(4)13-11-15(14(3)18-5)9-10-16(17)7-2/h6,8,15-16H,7,9-13H2,1-5H3/b8-6?,18-14+
InChIKeySISIQIPMRBDYKP-VOQJGZPRSA-N
XLogP5.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.27
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

(8E,10Z)-6-ethyl-9-fluoro-N,7-dimethyldodeca-8,10-dien-5-imine
CID 143491167
(Z)-6-ethyl-7-(fluoromethyl)-N-methylundec-8-en-5-imine
CID 143491208
4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine
CID 144526431
(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene
CID 22816624
(Z)-6-(3,5-dimethyl-8-bicyclo[5.2.0]nona-2,5-dienyl)-N,6-dimethylhept-4-en-2-imine
CID 123271312
4-(3-ethyl-2-methylpentan-2-yl)-N-methylcyclohex-2-en-1-imine
CID 123457246
N-methyl-4-octan-4-ylcyclohept-2-en-1-imine
CID 123494760
(9-Butyl-5-ethyl-7,8-dimethyltridec-11-en-2-ylidene)-dimethylazanium
CID 123752320
(E)-N,3,6,11,11,13-hexamethyltetradec-2-en-4-imine
CID 123850959
4,4-Dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine
CID 129067718
6-[(4R)-2-ethyl-2,4-dimethyl-7-methylidenecycloheptyl]-N-methylhexan-2-imine
CID 130253883
(7E,12Z)-N,3,7-trimethyltetradeca-7,12-dien-2-imine
CID 130374239

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine?
The IUPAC name of 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine (CID 91040051) is 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine.
What is the SMILES notation for 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine?
The canonical SMILES for 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine is CC=CCC1(C)CCC(/C(C)=N/C)CCC1CC.
What is the InChIKey of 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine?
The InChIKey is SISIQIPMRBDYKP-VOQJGZPRSA-N. The full InChI is InChI=1S/C17H31N/c1-6-8-12-17(4)13-11-15(14(3)18-5)9-10-16(17)7-2/h6,8,15-16H,7,9-13H2,1-5H3/b8-6?,18-14+.
What are the key properties of 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine?
1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine has a molecular weight of 249.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine is sourced from PubChem (CID 91040051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).