4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine

C16H23N3 — CID 143996174

IUPAC4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C=C(CN2CC[C@H]3CCCC2CC3)C=C/C1=N\[H]
InChIInChI=1S/C16H23N3/c17-15-7-5-13(10-16(15)18)11-19-9-8-12-2-1-3-14(19)6-4-12/h5,7,10,12,14,17-18H,1-4,6,8-9,11H2/b17-15+,18-16-/t12-,14?/m0/s1
InChIKeyYRVXEKWFBQPREI-RMJCTUQRSA-N
MW257.38 g/mol
LogP3.18
Rot. Bonds2

About 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine

4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 143996174) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID143996174
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C=C(CN2CC[C@H]3CCCC2CC3)C=C/C1=N\[H]
InChIInChI=1S/C16H23N3/c17-15-7-5-13(10-16(15)18)11-19-9-8-12-2-1-3-14(19)6-4-12/h5,7,10,12,14,17-18H,1-4,6,8-9,11H2/b17-15+,18-16-/t12-,14?/m0/s1
InChIKeyYRVXEKWFBQPREI-RMJCTUQRSA-N
XLogP3.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine (CID 143996174) is 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C=C(CN2CC[C@H]3CCCC2CC3)C=C/C1=N\[H].
What is the InChIKey of 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is YRVXEKWFBQPREI-RMJCTUQRSA-N. The full InChI is InChI=1S/C16H23N3/c17-15-7-5-13(10-16(15)18)11-19-9-8-12-2-1-3-14(19)6-4-12/h5,7,10,12,14,17-18H,1-4,6,8-9,11H2/b17-15+,18-16-/t12-,14?/m0/s1.
What are the key properties of 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine?
4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 257.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-2-azabicyclo[3.3.2]decan-2-yl]methyl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 143996174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).