4-hexylbicyclo[2.2.1]hept-5-en-2-imine

C13H21N — CID 174629062

IUPAC4-hexylbicyclo[2.2.1]hept-5-en-2-imine
SMILES[H]/N=C1\CC2(CCCCCC)C=CC1C2
InChIInChI=1S/C13H21N/c1-2-3-4-5-7-13-8-6-11(9-13)12(14)10-13/h6,8,11,14H,2-5,7,9-10H2,1H3/b14-12+
InChIKeyPAVFXJFZKMTBCK-WYMLVPIESA-N
MW191.32 g/mol
LogP3.94
Rot. Bonds5

About 4-hexylbicyclo[2.2.1]hept-5-en-2-imine

4-hexylbicyclo[2.2.1]hept-5-en-2-imine (PubChem CID 174629062) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 4-hexylbicyclo[2.2.1]hept-5-en-2-imine.

Molecular Properties

Compound Name4-hexylbicyclo[2.2.1]hept-5-en-2-imine
PubChem CID174629062
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name4-hexylbicyclo[2.2.1]hept-5-en-2-imine
SMILES[H]/N=C1\CC2(CCCCCC)C=CC1C2
InChIInChI=1S/C13H21N/c1-2-3-4-5-7-13-8-6-11(9-13)12(14)10-13/h6,8,11,14H,2-5,7,9-10H2,1H3/b14-12+
InChIKeyPAVFXJFZKMTBCK-WYMLVPIESA-N
XLogP3.94
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexylbicyclo[2.2.1]hept-5-en-2-imine?
The IUPAC name of 4-hexylbicyclo[2.2.1]hept-5-en-2-imine (CID 174629062) is 4-hexylbicyclo[2.2.1]hept-5-en-2-imine.
What is the SMILES notation for 4-hexylbicyclo[2.2.1]hept-5-en-2-imine?
The canonical SMILES for 4-hexylbicyclo[2.2.1]hept-5-en-2-imine is [H]/N=C1\CC2(CCCCCC)C=CC1C2.
What is the InChIKey of 4-hexylbicyclo[2.2.1]hept-5-en-2-imine?
The InChIKey is PAVFXJFZKMTBCK-WYMLVPIESA-N. The full InChI is InChI=1S/C13H21N/c1-2-3-4-5-7-13-8-6-11(9-13)12(14)10-13/h6,8,11,14H,2-5,7,9-10H2,1H3/b14-12+.
What are the key properties of 4-hexylbicyclo[2.2.1]hept-5-en-2-imine?
4-hexylbicyclo[2.2.1]hept-5-en-2-imine has a molecular weight of 191.32 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylbicyclo[2.2.1]hept-5-en-2-imine is sourced from PubChem (CID 174629062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).