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

C18H18N2 — CID 116983332

IUPAC3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline
SMILESCc1cc2cc(-c3cccc(N)c3)cc3c2n1CCC3
InChIInChI=1S/C18H18N2/c1-12-8-16-10-15(13-4-2-6-17(19)11-13)9-14-5-3-7-20(12)18(14)16/h2,4,6,8-11H,3,5,7,19H2,1H3
InChIKeyMQRUVSHVGGHEHN-UHFFFAOYSA-N
MW262.36 g/mol
LogP4.15
Rot. Bonds1

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

3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline (PubChem CID 116983332) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline.

Molecular Properties

Compound Name3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline
PubChem CID116983332
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline
SMILESCc1cc2cc(-c3cccc(N)c3)cc3c2n1CCC3
InChIInChI=1S/C18H18N2/c1-12-8-16-10-15(13-4-2-6-17(19)11-13)9-14-5-3-7-20(12)18(14)16/h2,4,6,8-11H,3,5,7,19H2,1H3
InChIKeyMQRUVSHVGGHEHN-UHFFFAOYSA-N
XLogP4.15
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 54.15
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

2,2-dimethyl-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)propan-1-amine
CID 116983316
(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)methanol
CID 116983338
3-(1,2-dimethylindol-5-yl)aniline
CID 116996409
2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 131864653
3-methyl-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)butanenitrile
CID 116983403
2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752
3-(3-aminophenyl)aniline;sulfane
CID 175159845
3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline
CID 116983918
2-methyl-6-(4-methylpiperazin-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983374
3-(5-methylimidazo[1,2-a]pyridin-2-yl)aniline
CID 2771080
3-(7-methyl-5,6-dihydroimidazo[1,2-a]pyridin-3-yl)aniline
CID 143707301
1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ylmethanol
CID 117275521

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline?
The IUPAC name of 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline (CID 116983332) is 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline.
What is the SMILES notation for 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline?
The canonical SMILES for 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline is Cc1cc2cc(-c3cccc(N)c3)cc3c2n1CCC3.
What is the InChIKey of 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline?
The InChIKey is MQRUVSHVGGHEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-12-8-16-10-15(13-4-2-6-17(19)11-13)9-14-5-3-7-20(12)18(14)16/h2,4,6,8-11H,3,5,7,19H2,1H3.
What are the key properties of 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline?
3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline has a molecular weight of 262.36 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)aniline is sourced from PubChem (CID 116983332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).