4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene

C17H20ClN — CID 66486570

IUPAC4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene
SMILESClCc1cccc(N2CC3C4C=CC(CC4)C3C2)c1
InChIInChI=1S/C17H20ClN/c18-9-12-2-1-3-15(8-12)19-10-16-13-4-5-14(7-6-13)17(16)11-19/h1-5,8,13-14,16-17H,6-7,9-11H2
InChIKeyOXOYESMOBJLPPR-UHFFFAOYSA-N
MW273.81 g/mol
LogP4.07
Rot. Bonds2

About 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene

4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene (PubChem CID 66486570) has the molecular formula C17H20ClN and a molecular weight of 273.81 g/mol. Its IUPAC name is 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene.

Molecular Properties

Compound Name4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene
PubChem CID66486570
Molecular FormulaC17H20ClN
Molecular Weight273.81 g/mol
Exact Mass273.13
IUPAC Name4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene
SMILESClCc1cccc(N2CC3C4C=CC(CC4)C3C2)c1
InChIInChI=1S/C17H20ClN/c18-9-12-2-1-3-15(8-12)19-10-16-13-4-5-14(7-6-13)17(16)11-19/h1-5,8,13-14,16-17H,6-7,9-11H2
InChIKeyOXOYESMOBJLPPR-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine
CID 66486623
1-[3-(aminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106667658
[3-(3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84670926
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 15223361
[3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 115009503
[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777953
[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777501
(2R,6R)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 165121156
(2S)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 59545911
4-[3-[[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methyl]phenyl]morpholine
CID 56873904
5-(chloromethyl)-3-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
CID 150029046
6-methyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane
CID 142422787

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene?
The IUPAC name of 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene (CID 66486570) is 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene.
What is the SMILES notation for 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene?
The canonical SMILES for 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene is ClCc1cccc(N2CC3C4C=CC(CC4)C3C2)c1.
What is the InChIKey of 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene?
The InChIKey is OXOYESMOBJLPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN/c18-9-12-2-1-3-15(8-12)19-10-16-13-4-5-14(7-6-13)17(16)11-19/h1-5,8,13-14,16-17H,6-7,9-11H2.
What are the key properties of 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene?
4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene has a molecular weight of 273.81 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene is sourced from PubChem (CID 66486570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).