2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline

C21H30N2O — CID 123348026

IUPAC2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline
SMILESCCC1CC2CC3C(C)=C(c4cc(OC)ccc4N)CCN(C2)C13
InChIInChI=1S/C21H30N2O/c1-4-15-9-14-10-18-13(2)17(7-8-23(12-14)21(15)18)19-11-16(24-3)5-6-20(19)22/h5-6,11,14-15,18,21H,4,7-10,12,22H2,1-3H3
InChIKeyAGNXSUISUSLRJV-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.19
Rot. Bonds3

About 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline

2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline (PubChem CID 123348026) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline
PubChem CID123348026
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline
SMILESCCC1CC2CC3C(C)=C(c4cc(OC)ccc4N)CCN(C2)C13
InChIInChI=1S/C21H30N2O/c1-4-15-9-14-10-18-13(2)17(7-8-23(12-14)21(15)18)19-11-16(24-3)5-6-20(19)22/h5-6,11,14-15,18,21H,4,7-10,12,22H2,1-3H3
InChIKeyAGNXSUISUSLRJV-UHFFFAOYSA-N
XLogP4.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-ethyl-6-methoxy-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4(9),5,7-tetraene-3-carbaldehyde
CID 75148940
(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
CID 638243
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-amine
CID 172506215
ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
CID 86302835
methyl (1R,15R,17S,18S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
CID 74766726
methyl (1R,15S,17S)-7-acetyloxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
CID 86303324
(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl) N-benzylcarbamate
CID 71482777
4-[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]-6-methoxy-1H-pyridin-2-one
CID 172506155
(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 70800104
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-ol
CID 162901586
(1R,15S,17S)-7-chloro-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 169319952
(1R,15R,17S,18S)-17-ethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
CID 122225312

Frequently Asked Questions

What is the IUPAC name of 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline?
The IUPAC name of 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline (CID 123348026) is 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline.
What is the SMILES notation for 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline?
The canonical SMILES for 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline is CCC1CC2CC3C(C)=C(c4cc(OC)ccc4N)CCN(C2)C13.
What is the InChIKey of 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline?
The InChIKey is AGNXSUISUSLRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-4-15-9-14-10-18-13(2)17(7-8-23(12-14)21(15)18)19-11-16(24-3)5-6-20(19)22/h5-6,11,14-15,18,21H,4,7-10,12,22H2,1-3H3.
What are the key properties of 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline?
2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline has a molecular weight of 326.48 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline is sourced from PubChem (CID 123348026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).