1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine

C18H22N2O — CID 21119760

IUPAC1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine
SMILESCC(OC1c2ccccc2CCc2ccncc21)N(C)C
InChIInChI=1S/C18H22N2O/c1-13(20(2)3)21-18-16-7-5-4-6-14(16)8-9-15-10-11-19-12-17(15)18/h4-7,10-13,18H,8-9H2,1-3H3
InChIKeyHEOCBSXZZOVLKM-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.19
Rot. Bonds3

About 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine

1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine (PubChem CID 21119760) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine
PubChem CID21119760
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine
SMILESCC(OC1c2ccccc2CCc2ccncc21)N(C)C
InChIInChI=1S/C18H22N2O/c1-13(20(2)3)21-18-16-7-5-4-6-14(16)8-9-15-10-11-19-12-17(15)18/h4-7,10-13,18H,8-9H2,1-3H3
InChIKeyHEOCBSXZZOVLKM-UHFFFAOYSA-N
XLogP3.19
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine with MolForge

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Related Compounds

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5,6-dihydrobenzo[f]isoquinoline
CID 14566470
7-iodo-8-methyl-5,6,7,8-tetrahydroisoquinoline
CID 139478548
(1S,2S)-2-methyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 157427807
4-N,4-N-dimethyl-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-3,4-diamine
CID 43678601
1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
CID 153364917
1-methyl-2-(6-phenoxypyrimidin-4-yl)-3,4-dihydro-1H-2,7-naphthyridine
CID 155969290
6,11-dihydro-5H-pyrido[4,3-c][1]benzazepin-11-ol
CID 70399337
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
N-[(1R)-1-pyridin-3-ylethyl]-2,3-dihydro-1H-inden-1-amine
CID 81407153
7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 59145627

Frequently Asked Questions

What is the IUPAC name of 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine?
The IUPAC name of 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine (CID 21119760) is 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine.
What is the SMILES notation for 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine?
The canonical SMILES for 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine is CC(OC1c2ccccc2CCc2ccncc21)N(C)C.
What is the InChIKey of 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine?
The InChIKey is HEOCBSXZZOVLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-13(20(2)3)21-18-16-7-5-4-6-14(16)8-9-15-10-11-19-12-17(15)18/h4-7,10-13,18H,8-9H2,1-3H3.
What are the key properties of 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine?
1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine has a molecular weight of 282.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine is sourced from PubChem (CID 21119760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).