azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene

C30H42N4 — CID 158872067

IUPACazidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene
SMILESC1=CCCCCCC1.[N-]=[N+]=NCc1ccccc1.c1ccc(CN2C3CCCCCCC32)cc1
InChIInChI=1S/C15H21N.C8H14.C7H7N3/c1-2-7-11-15-14(10-6-1)16(15)12-13-8-4-3-5-9-13;1-2-4-6-8-7-5-3-1;8-10-9-6-7-4-2-1-3-5-7/h3-5,8-9,14-15H,1-2,6-7,10-12H2;1-2H,3-8H2;1-5H,6H2
InChIKeyJBYVEGGOHJXWKB-UHFFFAOYSA-N
MW458.69 g/mol
LogP8.99
Rot. Bonds4

About azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene

azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene (PubChem CID 158872067) has the molecular formula C30H42N4 and a molecular weight of 458.69 g/mol. Its IUPAC name is azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene.

Molecular Properties

Compound Nameazidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene
PubChem CID158872067
Molecular FormulaC30H42N4
Molecular Weight458.69 g/mol
Exact Mass458.34
IUPAC Nameazidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene
SMILESC1=CCCCCCC1.[N-]=[N+]=NCc1ccccc1.c1ccc(CN2C3CCCCCCC32)cc1
InChIInChI=1S/C15H21N.C8H14.C7H7N3/c1-2-7-11-15-14(10-6-1)16(15)12-13-8-4-3-5-9-13;1-2-4-6-8-7-5-3-1;8-10-9-6-7-4-2-1-3-5-7/h3-5,8-9,14-15H,1-2,6-7,10-12H2;1-2H,3-8H2;1-5H,6H2
InChIKeyJBYVEGGOHJXWKB-UHFFFAOYSA-N
XLogP8.99
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 102364241
8-benzyl-8-azabicyclo[5.1.0]oct-2-ene
CID 11063430
N-[[4-(azidomethyl)phenyl]methyl]-N-methyl-1-phenylmethanamine
CID 53231791
(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane
CID 10520770
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(1R,3S,6R,8S)-2-benzyl-2,7-diazatricyclo[4.4.0.03,8]decane
CID 124677901
(1-benzyl-7-trimethylsilylazepan-2-yl)-trimethylsilane
CID 101036609
1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene
CID 72565768
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride
CID 11971663
2-benzyl-2,3,4,5,6,7-hexahydrothionine
CID 57165344
1-(azidomethyl)-4-(chloromethyl)benzene
CID 102388598

Frequently Asked Questions

What is the IUPAC name of azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene?
The IUPAC name of azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene (CID 158872067) is azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene.
What is the SMILES notation for azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene?
The canonical SMILES for azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene is C1=CCCCCCC1.[N-]=[N+]=NCc1ccccc1.c1ccc(CN2C3CCCCCCC32)cc1.
What is the InChIKey of azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene?
The InChIKey is JBYVEGGOHJXWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N.C8H14.C7H7N3/c1-2-7-11-15-14(10-6-1)16(15)12-13-8-4-3-5-9-13;1-2-4-6-8-7-5-3-1;8-10-9-6-7-4-2-1-3-5-7/h3-5,8-9,14-15H,1-2,6-7,10-12H2;1-2H,3-8H2;1-5H,6H2.
What are the key properties of azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene?
azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene has a molecular weight of 458.69 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene is sourced from PubChem (CID 158872067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).