N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine

C14H23N5 — CID 122653797

IUPACN-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine
SMILESCCNC[C@@]1(Cc2nn[nH]n2)C[C@@H]2CC(CC)=C[C@@H]21
InChIInChI=1S/C14H23N5/c1-3-10-5-11-7-14(9-15-4-2,12(11)6-10)8-13-16-18-19-17-13/h6,11-12,15H,3-5,7-9H2,1-2H3,(H,16,17,18,19)/t11-,12-,14-/m0/s1
InChIKeyVNSNLAKASFDGRH-OBJOEFQTSA-N
MW261.37 g/mol
LogP1.71
Rot. Bonds6

About N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine

N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine (PubChem CID 122653797) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine
PubChem CID122653797
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC NameN-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine
SMILESCCNC[C@@]1(Cc2nn[nH]n2)C[C@@H]2CC(CC)=C[C@@H]21
InChIInChI=1S/C14H23N5/c1-3-10-5-11-7-14(9-15-4-2,12(11)6-10)8-13-16-18-19-17-13/h6,11-12,15H,3-5,7-9H2,1-2H3,(H,16,17,18,19)/t11-,12-,14-/m0/s1
InChIKeyVNSNLAKASFDGRH-OBJOEFQTSA-N
XLogP1.71
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.71
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 N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine?
The IUPAC name of N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine (CID 122653797) is N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine.
What is the SMILES notation for N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine?
The canonical SMILES for N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine is CCNC[C@@]1(Cc2nn[nH]n2)C[C@@H]2CC(CC)=C[C@@H]21.
What is the InChIKey of N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine?
The InChIKey is VNSNLAKASFDGRH-OBJOEFQTSA-N. The full InChI is InChI=1S/C14H23N5/c1-3-10-5-11-7-14(9-15-4-2,12(11)6-10)8-13-16-18-19-17-13/h6,11-12,15H,3-5,7-9H2,1-2H3,(H,16,17,18,19)/t11-,12-,14-/m0/s1.
What are the key properties of N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine?
N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine has a molecular weight of 261.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R,6R)-3-ethyl-6-(2H-tetrazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methyl]ethanamine is sourced from PubChem (CID 122653797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).