azane;3,3-dibenzylcyclooctyne

C22H27N — CID 130455320

IUPACazane;3,3-dibenzylcyclooctyne
SMILESC1#CC(Cc2ccccc2)(Cc2ccccc2)CCCCC1.N
InChIInChI=1S/C22H24.H3N/c1-2-10-16-22(17-11-3-1,18-20-12-6-4-7-13-20)19-21-14-8-5-9-15-21;/h4-9,12-15H,1-3,10,16,18-19H2;1H3
InChIKeyHGLNTJAYNRXJQB-UHFFFAOYSA-N
MW305.47 g/mol
LogP5.59
Rot. Bonds4

About azane;3,3-dibenzylcyclooctyne

azane;3,3-dibenzylcyclooctyne (PubChem CID 130455320) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is azane;3,3-dibenzylcyclooctyne.

Molecular Properties

Compound Nameazane;3,3-dibenzylcyclooctyne
PubChem CID130455320
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Nameazane;3,3-dibenzylcyclooctyne
SMILESC1#CC(Cc2ccccc2)(Cc2ccccc2)CCCCC1.N
InChIInChI=1S/C22H24.H3N/c1-2-10-16-22(17-11-3-1,18-20-12-6-4-7-13-20)19-21-14-8-5-9-15-21;/h4-9,12-15H,1-3,10,16,18-19H2;1H3
InChIKeyHGLNTJAYNRXJQB-UHFFFAOYSA-N
XLogP5.59
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylcycloheptyl)methanamine
CID 65391702
(1-benzylcyclooctyl)methanamine
CID 80602159
1-(1-benzylcyclopentyl)pyrrole
CID 57128250
2-amino-1-(2,2-dibenzylcyclooct-3-yn-1-yl)ethanone
CID 175761730
(1-benzylcyclohexyl)-oxido-oxophosphanium
CID 172783105
(2-benzyloxan-2-yl)silane
CID 123186626
2,2-bis(2-phenylethyl)-1,11-dioxaspiro[4.6]undec-6-yne
CID 102112081
(1,2-dibenzylazocan-2-yl)methanol
CID 102289051
S-(1-benzylcyclopropyl)thiohydroxylamine
CID 142895053
1-[4-[(1-fluorocyclooct-2-yn-1-yl)methyl]phenyl]-2,2-dimethylpropan-1-one
CID 145053787
1-benzyl-2,2-dimethylcyclohexan-1-amine
CID 79836797
CID 59886573
CID 59886573

Frequently Asked Questions

What is the IUPAC name of azane;3,3-dibenzylcyclooctyne?
The IUPAC name of azane;3,3-dibenzylcyclooctyne (CID 130455320) is azane;3,3-dibenzylcyclooctyne.
What is the SMILES notation for azane;3,3-dibenzylcyclooctyne?
The canonical SMILES for azane;3,3-dibenzylcyclooctyne is C1#CC(Cc2ccccc2)(Cc2ccccc2)CCCCC1.N.
What is the InChIKey of azane;3,3-dibenzylcyclooctyne?
The InChIKey is HGLNTJAYNRXJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24.H3N/c1-2-10-16-22(17-11-3-1,18-20-12-6-4-7-13-20)19-21-14-8-5-9-15-21;/h4-9,12-15H,1-3,10,16,18-19H2;1H3.
What are the key properties of azane;3,3-dibenzylcyclooctyne?
azane;3,3-dibenzylcyclooctyne has a molecular weight of 305.47 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,3-dibenzylcyclooctyne is sourced from PubChem (CID 130455320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).