1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine

C12H19N5 — CID 123928453

IUPAC1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine
SMILESCCC1=CC2C(CNCc3nn[nH]n3)CC2C1
InChIInChI=1S/C12H19N5/c1-2-8-3-9-5-10(11(9)4-8)6-13-7-12-14-16-17-15-12/h4,9-11,13H,2-3,5-7H2,1H3,(H,14,15,16,17)
InChIKeyORFQUKIWBLWRFE-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.28
Rot. Bonds5

About 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine

1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine (PubChem CID 123928453) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine
PubChem CID123928453
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine
SMILESCCC1=CC2C(CNCc3nn[nH]n3)CC2C1
InChIInChI=1S/C12H19N5/c1-2-8-3-9-5-10(11(9)4-8)6-13-7-12-14-16-17-15-12/h4,9-11,13H,2-3,5-7H2,1H3,(H,14,15,16,17)
InChIKeyORFQUKIWBLWRFE-UHFFFAOYSA-N
XLogP1.28
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine (CID 123928453) is 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine is CCC1=CC2C(CNCc3nn[nH]n3)CC2C1.
What is the InChIKey of 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The InChIKey is ORFQUKIWBLWRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-2-8-3-9-5-10(11(9)4-8)6-13-7-12-14-16-17-15-12/h4,9-11,13H,2-3,5-7H2,1H3,(H,14,15,16,17).
What are the key properties of 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine has a molecular weight of 233.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-6-bicyclo[3.2.0]hept-3-enyl)-N-(2H-tetrazol-5-ylmethyl)methanamine is sourced from PubChem (CID 123928453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).