3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline

C18H18N2 — CID 116983734

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline
SMILESCNc1cccc(-c2cn3c4c(cccc24)CCC3)c1
InChIInChI=1S/C18H18N2/c1-19-15-8-2-6-14(11-15)17-12-20-10-4-7-13-5-3-9-16(17)18(13)20/h2-3,5-6,8-9,11-12,19H,4,7,10H2,1H3
InChIKeyRCDRGCHXYBVQJR-UHFFFAOYSA-N
MW262.36 g/mol
LogP4.30
Rot. Bonds2

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline (PubChem CID 116983734) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline
PubChem CID116983734
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline
SMILESCNc1cccc(-c2cn3c4c(cccc24)CCC3)c1
InChIInChI=1S/C18H18N2/c1-19-15-8-2-6-14(11-15)17-12-20-10-4-7-13-5-3-9-16(17)18(13)20/h2-3,5-6,8-9,11-12,19H,4,7,10H2,1H3
InChIKeyRCDRGCHXYBVQJR-UHFFFAOYSA-N
XLogP4.30
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline (CID 116983734) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline is CNc1cccc(-c2cn3c4c(cccc24)CCC3)c1.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline?
The InChIKey is RCDRGCHXYBVQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-19-15-8-2-6-14(11-15)17-12-20-10-4-7-13-5-3-9-16(17)18(13)20/h2-3,5-6,8-9,11-12,19H,4,7,10H2,1H3.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline has a molecular weight of 262.36 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline is sourced from PubChem (CID 116983734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).