8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene

C22H29N — CID 171972624

IUPAC8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCCCCCC#CCC1=CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H29N/c1-2-3-4-5-6-8-13-20-16-21-14-15-22(17-20)23(21)18-19-11-9-7-10-12-19/h7,9-12,16,21-22H,2-5,13-15,17-18H2,1H3
InChIKeyZRMMOZUBOXLVDR-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.32
Rot. Bonds6

About 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171972624) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171972624
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCCCCCC#CCC1=CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H29N/c1-2-3-4-5-6-8-13-20-16-21-14-15-22(17-20)23(21)18-19-11-9-7-10-12-19/h7,9-12,16,21-22H,2-5,13-15,17-18H2,1H3
InChIKeyZRMMOZUBOXLVDR-UHFFFAOYSA-N
XLogP5.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.32
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970272
9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
CID 171970336
2-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diethylethanamine
CID 171973631
8-benzyl-3-[2-(2-ethoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969286
8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971578
8-benzyl-3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972933
8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171967174
9-benzyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171972617
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
CID 171966604
(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) methanesulfonate
CID 87551688
8-benzyl-3-(9H-fluoren-9-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171968591

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene (CID 171972624) is 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene is CCCCCC#CCC1=CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is ZRMMOZUBOXLVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N/c1-2-3-4-5-6-8-13-20-16-21-14-15-22(17-20)23(21)18-19-11-9-7-10-12-19/h7,9-12,16,21-22H,2-5,13-15,17-18H2,1H3.
What are the key properties of 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene?
8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 307.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171972624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).