1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine

C11H14N2 — CID 11958957

IUPAC1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine
SMILESNc1ccc2c(c1)C1CCN2CC1
InChIInChI=1S/C11H14N2/c12-9-1-2-11-10(7-9)8-3-5-13(11)6-4-8/h1-2,7-8H,3-6,12H2
InChIKeyZCABPFSEWFEWQP-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.97
Rot. Bonds

About 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine

1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine (PubChem CID 11958957) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine.

Molecular Properties

Compound Name1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine
PubChem CID11958957
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine
SMILESNc1ccc2c(c1)C1CCN2CC1
InChIInChI=1S/C11H14N2/c12-9-1-2-11-10(7-9)8-3-5-13(11)6-4-8/h1-2,7-8H,3-6,12H2
InChIKeyZCABPFSEWFEWQP-UHFFFAOYSA-N
XLogP1.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine?
The IUPAC name of 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine (CID 11958957) is 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine.
What is the SMILES notation for 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine?
The canonical SMILES for 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine is Nc1ccc2c(c1)C1CCN2CC1.
What is the InChIKey of 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine?
The InChIKey is ZCABPFSEWFEWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c12-9-1-2-11-10(7-9)8-3-5-13(11)6-4-8/h1-2,7-8H,3-6,12H2.
What are the key properties of 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine?
1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine has a molecular weight of 174.25 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine is sourced from PubChem (CID 11958957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).