9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene

C25H39N — CID 171970336

IUPAC9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCCCCCCCCCCC1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H39N/c1-2-3-4-5-6-7-8-10-16-23-19-24-17-13-18-25(20-23)26(24)21-22-14-11-9-12-15-22/h9,11-12,14-15,19,24-25H,2-8,10,13,16-18,20-21H2,1H3
InChIKeyHWODXUVOTBQBHF-UHFFFAOYSA-N
MW353.59 g/mol
LogP7.27
Rot. Bonds11

About 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171970336) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171970336
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC Name9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCCCCCCCCCCC1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H39N/c1-2-3-4-5-6-7-8-10-16-23-19-24-17-13-18-25(20-23)26(24)21-22-14-11-9-12-15-22/h9,11-12,14-15,19,24-25H,2-8,10,13,16-18,20-21H2,1H3
InChIKeyHWODXUVOTBQBHF-UHFFFAOYSA-N
XLogP7.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171972617
8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene
CID 171972624
2-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diethylethanamine
CID 171973631
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
CID 102525351
8-benzyl-3-[2-(2-ethoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969286
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974612
9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968215
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041
9-benzyl-3-(3-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973036
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene (CID 171970336) is 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene is CCCCCCCCCCC1=CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is HWODXUVOTBQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N/c1-2-3-4-5-6-7-8-10-16-23-19-24-17-13-18-25(20-23)26(24)21-22-14-11-9-12-15-22/h9,11-12,14-15,19,24-25H,2-8,10,13,16-18,20-21H2,1H3.
What are the key properties of 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 353.59 g/mol, XLogP of 7.27, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171970336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).