2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine

C21H27NO2 — CID 83985302

IUPAC2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine
SMILESCCNCCC1c2ccc(OC)cc2CCc2cc(OC)ccc21
InChIInChI=1S/C21H27NO2/c1-4-22-12-11-21-19-9-7-17(23-2)13-15(19)5-6-16-14-18(24-3)8-10-20(16)21/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3
InChIKeyMXLWHBXEWBFNIG-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.93
Rot. Bonds6

About 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine

2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine (PubChem CID 83985302) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine
PubChem CID83985302
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine
SMILESCCNCCC1c2ccc(OC)cc2CCc2cc(OC)ccc21
InChIInChI=1S/C21H27NO2/c1-4-22-12-11-21-19-9-7-17(23-2)13-15(19)5-6-16-14-18(24-3)8-10-20(16)21/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3
InChIKeyMXLWHBXEWBFNIG-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylpropan-2-amine
CID 83985301
1-ethyl-5-methoxy-1,3-dihydroinden-2-one
CID 14640419
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
3-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-methylpropan-1-ol
CID 83985293
N-ethyl-6-methoxy-2-propylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64614896
3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
CID 83985211
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443
[1-(ethylamino)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 64812391
N-ethyl-2-[4-[(1R,2S)-6-methoxy-2-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]ethanamine
CID 139336500
1-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N-methylpropan-2-amine
CID 83985344
N-[2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl]acetamide
CID 22922683
2-bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13275748

Frequently Asked Questions

What is the IUPAC name of 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine?
The IUPAC name of 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine (CID 83985302) is 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine?
The canonical SMILES for 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine is CCNCCC1c2ccc(OC)cc2CCc2cc(OC)ccc21.
What is the InChIKey of 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine?
The InChIKey is MXLWHBXEWBFNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-22-12-11-21-19-9-7-17(23-2)13-15(19)5-6-16-14-18(24-3)8-10-20(16)21/h7-10,13-14,21-22H,4-6,11-12H2,1-3H3.
What are the key properties of 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine?
2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine has a molecular weight of 325.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine is sourced from PubChem (CID 83985302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).