5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine

C22H22ClN — CID 3038603

IUPAC5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine
SMILESCN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
InChIInChI=1S/C22H22ClN/c1-24(2)19-11-13-22(14-12-19)20-6-4-3-5-16(20)7-8-17-9-10-18(23)15-21(17)22/h3-11,13,15,19H,12,14H2,1-2H3
InChIKeyFZXSXMYFIZKXPT-UHFFFAOYSA-N
MW335.88 g/mol
LogP5.39
Rot. Bonds1

About 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine

5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine (PubChem CID 3038603) has the molecular formula C22H22ClN and a molecular weight of 335.88 g/mol. Its IUPAC name is 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine.

Molecular Properties

Compound Name5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine
PubChem CID3038603
Molecular FormulaC22H22ClN
Molecular Weight335.88 g/mol
Exact Mass335.14
IUPAC Name5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine
SMILESCN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
InChIInChI=1S/C22H22ClN/c1-24(2)19-11-13-22(14-12-19)20-6-4-3-5-16(20)7-8-17-9-10-18(23)15-21(17)22/h3-11,13,15,19H,12,14H2,1-2H3
InChIKeyFZXSXMYFIZKXPT-UHFFFAOYSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.88
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine?
The IUPAC name of 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine (CID 3038603) is 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine.
What is the SMILES notation for 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine?
The canonical SMILES for 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine is CN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12.
What is the InChIKey of 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine?
The InChIKey is FZXSXMYFIZKXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN/c1-24(2)19-11-13-22(14-12-19)20-6-4-3-5-16(20)7-8-17-9-10-18(23)15-21(17)22/h3-11,13,15,19H,12,14H2,1-2H3.
What are the key properties of 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine?
5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine has a molecular weight of 335.88 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-N,N-dimethylspiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-1-amine is sourced from PubChem (CID 3038603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).