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

C17H15BrN2 — CID 116983918

IUPAC3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline
SMILESNc1cccc(-c2cn3c4c(cc(Br)cc24)CCC3)c1
InChIInChI=1S/C17H15BrN2/c18-13-7-12-4-2-6-20-10-16(15(9-13)17(12)20)11-3-1-5-14(19)8-11/h1,3,5,7-10H,2,4,6,19H2
InChIKeyISUSPFORLFHWJP-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.60
Rot. Bonds1

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

3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline (PubChem CID 116983918) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline.

Molecular Properties

Compound Name3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline
PubChem CID116983918
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline
SMILESNc1cccc(-c2cn3c4c(cc(Br)cc24)CCC3)c1
InChIInChI=1S/C17H15BrN2/c18-13-7-12-4-2-6-20-10-16(15(9-13)17(12)20)11-3-1-5-14(19)8-11/h1,3,5,7-10H,2,4,6,19H2
InChIKeyISUSPFORLFHWJP-UHFFFAOYSA-N
XLogP4.60
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-methylaniline
CID 116983734
6-fluoro-3-(2-fluorophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methanamine
CID 177161431
6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983946
[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983982
3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline
CID 116983332
3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983615
3-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline
CID 139501279
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983494
3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
CID 96801563
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol
CID 116983551
2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol
CID 116983580

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline?
The IUPAC name of 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline (CID 116983918) is 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline.
What is the SMILES notation for 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline?
The canonical SMILES for 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline is Nc1cccc(-c2cn3c4c(cc(Br)cc24)CCC3)c1.
What is the InChIKey of 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline?
The InChIKey is ISUSPFORLFHWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c18-13-7-12-4-2-6-20-10-16(15(9-13)17(12)20)11-3-1-5-14(19)8-11/h1,3,5,7-10H,2,4,6,19H2.
What are the key properties of 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline?
3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline has a molecular weight of 327.23 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline is sourced from PubChem (CID 116983918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).