2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine

C18H20N2O — CID 28822

IUPAC2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine
SMILESCN(C)CCOC1c2ccccc2C=Cc2ncccc21
InChIInChI=1S/C18H20N2O/c1-20(2)12-13-21-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17/h3-11,18H,12-13H2,1-2H3
InChIKeyMMJOBDVNBROLRD-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.23
Rot. Bonds4

About 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine

2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine (PubChem CID 28822) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine
PubChem CID28822
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine
SMILESCN(C)CCOC1c2ccccc2C=Cc2ncccc21
InChIInChI=1S/C18H20N2O/c1-20(2)12-13-21-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17/h3-11,18H,12-13H2,1-2H3
InChIKeyMMJOBDVNBROLRD-UHFFFAOYSA-N
XLogP3.23
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine?
The IUPAC name of 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine (CID 28822) is 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine?
The canonical SMILES for 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine is CN(C)CCOC1c2ccccc2C=Cc2ncccc21.
What is the InChIKey of 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine?
The InChIKey is MMJOBDVNBROLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-20(2)12-13-21-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17/h3-11,18H,12-13H2,1-2H3.
What are the key properties of 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine?
2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine has a molecular weight of 280.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine is sourced from PubChem (CID 28822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).