1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine

C18H27N — CID 137439718

IUPAC1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine
SMILESCCC(C)C1=CC(C)C(C)=C(/C(C)=N/C)C2C=C[C@H]12
InChIInChI=1S/C18H27N/c1-7-11(2)17-10-12(3)13(4)18(14(5)19-6)16-9-8-15(16)17/h8-12,15-16H,7H2,1-6H3/b19-14+/t11?,12?,15-,16?/m0/s1
InChIKeyRQJAJGIBRPHNJC-XHTXIFLCSA-N
MW257.42 g/mol
LogP4.82
Rot. Bonds3

About 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine

1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine (PubChem CID 137439718) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine.

Molecular Properties

Compound Name1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine
PubChem CID137439718
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine
SMILESCCC(C)C1=CC(C)C(C)=C(/C(C)=N/C)C2C=C[C@H]12
InChIInChI=1S/C18H27N/c1-7-11(2)17-10-12(3)13(4)18(14(5)19-6)16-9-8-15(16)17/h8-12,15-16H,7H2,1-6H3/b19-14+/t11?,12?,15-,16?/m0/s1
InChIKeyRQJAJGIBRPHNJC-XHTXIFLCSA-N
XLogP4.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.82
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'}

Analyze 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine with MolForge

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Related Compounds

(6Z)-6-ethylidene-4-fluoro-5-heptan-3-yl-N-methylcyclohex-2-en-1-imine
CID 123416100
(Z)-6-ethyl-7-(fluoromethyl)-N-methylundec-8-en-5-imine
CID 143491208
N-methyl-3,4-di(propan-2-yl)cyclohex-2-en-1-imine
CID 20631046
4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
CID 70894676
(6Z)-N-methyl-2-propan-2-yl-6-prop-2-enylidenecyclohexan-1-imine
CID 88874929
1-(4-but-2-enyl-5-ethyl-4-methylcycloheptyl)-N-methylethanimine
CID 91040051
1-(4-ethylcyclonona-2,3,5,7-tetraen-1-yl)-N-methylundecan-2-imine
CID 91153524
5-Ethyl-2-(3-methylheptan-2-yl)cyclohepta-2,6-dien-1-imine
CID 91205691
N-methyl-4-propylcyclooct-2-en-1-imine
CID 91309615
(2Z)-N-(3-cyclopentylbutyl)-5-methylocta-2,5-dien-4-imine
CID 123142784
(Z)-6-(3,5-dimethyl-8-bicyclo[5.2.0]nona-2,5-dienyl)-N,6-dimethylhept-4-en-2-imine
CID 123271312
(E)-3,5-dimethyl-N-propylundec-2-en-4-imine
CID 123347173

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine?
The IUPAC name of 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine (CID 137439718) is 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine.
What is the SMILES notation for 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine?
The canonical SMILES for 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine is CCC(C)C1=CC(C)C(C)=C(/C(C)=N/C)C2C=C[C@H]12.
What is the InChIKey of 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine?
The InChIKey is RQJAJGIBRPHNJC-XHTXIFLCSA-N. The full InChI is InChI=1S/C18H27N/c1-7-11(2)17-10-12(3)13(4)18(14(5)19-6)16-9-8-15(16)17/h8-12,15-16H,7H2,1-6H3/b19-14+/t11?,12?,15-,16?/m0/s1.
What are the key properties of 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine?
1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine has a molecular weight of 257.42 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-6-butan-2-yl-3,4-dimethyl-2-bicyclo[5.2.0]nona-2,5,8-trienyl]-N-methylethanimine is sourced from PubChem (CID 137439718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).