[4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine

C17H22N2 — CID 66486623

IUPAC[4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine
SMILESNCc1ccc(N2CC3C4C=CC(CC4)C3C2)cc1
InChIInChI=1S/C17H22N2/c18-9-12-1-7-15(8-2-12)19-10-16-13-3-4-14(6-5-13)17(16)11-19/h1-4,7-8,13-14,16-17H,5-6,9-11,18H2
InChIKeyXIKYULBJJLXXRK-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.79
Rot. Bonds2

About [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine

[4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine (PubChem CID 66486623) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine
PubChem CID66486623
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name[4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine
SMILESNCc1ccc(N2CC3C4C=CC(CC4)C3C2)cc1
InChIInChI=1S/C17H22N2/c18-9-12-1-7-15(8-2-12)19-10-16-13-3-4-14(6-5-13)17(16)11-19/h1-4,7-8,13-14,16-17H,5-6,9-11,18H2
InChIKeyXIKYULBJJLXXRK-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine?
The IUPAC name of [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine (CID 66486623) is [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine.
What is the SMILES notation for [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine?
The canonical SMILES for [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine is NCc1ccc(N2CC3C4C=CC(CC4)C3C2)cc1.
What is the InChIKey of [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine?
The InChIKey is XIKYULBJJLXXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c18-9-12-1-7-15(8-2-12)19-10-16-13-3-4-14(6-5-13)17(16)11-19/h1-4,7-8,13-14,16-17H,5-6,9-11,18H2.
What are the key properties of [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine?
[4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine has a molecular weight of 254.38 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methanamine is sourced from PubChem (CID 66486623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).