4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine

C14H21N — CID 91233736

IUPAC4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine
SMILES[H]/N=C/CCC(C)C1=CC2CC2(C)C=CC1
InChIInChI=1S/C14H21N/c1-11(5-4-8-15)12-6-3-7-14(2)10-13(14)9-12/h3,7-9,11,13,15H,4-6,10H2,1-2H3/b15-8+
InChIKeyIYROWDPWDPLHIN-OVCLIPMQSA-N
MW203.33 g/mol
LogP3.96
Rot. Bonds4

About 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine

4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine (PubChem CID 91233736) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine.

Molecular Properties

Compound Name4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine
PubChem CID91233736
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine
SMILES[H]/N=C/CCC(C)C1=CC2CC2(C)C=CC1
InChIInChI=1S/C14H21N/c1-11(5-4-8-15)12-6-3-7-14(2)10-13(14)9-12/h3,7-9,11,13,15H,4-6,10H2,1-2H3/b15-8+
InChIKeyIYROWDPWDPLHIN-OVCLIPMQSA-N
XLogP3.96
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
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

[(3Z)-2-(2-fluoropropan-2-yl)-2-methyl-3-prop-2-enylidenecyclopropyl]methanimine
CID 135217583
(Z)-3-methyl-5-(1,2,2-trimethylcyclopropyl)pent-2-en-1-imine
CID 89392874
5-Methyl-2-(2-methylbutan-2-yl)hex-4-en-1-imine
CID 89708391
2-Hexan-3-ylhex-4-en-1-imine
CID 123865105
2-(2,2,3-Trimethyl-3-prop-1-enylcyclopropyl)ethanimine
CID 123925681
Ethane;(6-ethenyl-3,4-dimethylcyclohex-3-en-1-yl)methanimine
CID 143601059
(6-Ethenyl-3,4-dimethylcyclohex-3-en-1-yl)methanimine
CID 143601060
(E)-4-ethyl-5,5,6-trimethyl-2-propa-1,2-dienylhept-3-en-1-imine
CID 146341446
(6-Ethenyl-3,4-dimethylcyclohex-3-en-1-yl)methylideneazanium
CID 163466342
(2E,3R)-3-cyclopropyl-2-(2,5,6-trimethylidenecyclohept-3-en-1-ylidene)butan-1-imine
CID 163868125
(2S)-2-(7-methyl-3-bicyclo[4.1.0]hept-4-enyl)propan-1-imine
CID 164171299
(5R)-2-ethenyl-5-ethyl-3,3,6-trimethyl-4-propan-2-ylideneheptan-1-imine
CID 169922010

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine?
The IUPAC name of 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine (CID 91233736) is 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine.
What is the SMILES notation for 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine?
The canonical SMILES for 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine is [H]/N=C/CCC(C)C1=CC2CC2(C)C=CC1.
What is the InChIKey of 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine?
The InChIKey is IYROWDPWDPLHIN-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H21N/c1-11(5-4-8-15)12-6-3-7-14(2)10-13(14)9-12/h3,7-9,11,13,15H,4-6,10H2,1-2H3/b15-8+.
What are the key properties of 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine?
4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine has a molecular weight of 203.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-3-bicyclo[5.1.0]octa-2,5-dienyl)pentan-1-imine is sourced from PubChem (CID 91233736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).