9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine

C21H29NO — CID 72806309

IUPAC9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine
SMILESCCOC1=CC2(N(C)C)C(c3ccccc3)CC13CCCCC32
InChIInChI=1S/C21H29NO/c1-4-23-19-15-21(22(2)3)17(16-10-6-5-7-11-16)14-20(19)13-9-8-12-18(20)21/h5-7,10-11,15,17-18H,4,8-9,12-14H2,1-3H3
InChIKeyJQXCZSYBGACVKT-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.58
Rot. Bonds4

About 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine

9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine (PubChem CID 72806309) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine.

Molecular Properties

Compound Name9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine
PubChem CID72806309
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine
SMILESCCOC1=CC2(N(C)C)C(c3ccccc3)CC13CCCCC32
InChIInChI=1S/C21H29NO/c1-4-23-19-15-21(22(2)3)17(16-10-6-5-7-11-16)14-20(19)13-9-8-12-18(20)21/h5-7,10-11,15,17-18H,4,8-9,12-14H2,1-3H3
InChIKeyJQXCZSYBGACVKT-UHFFFAOYSA-N
XLogP4.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine?
The IUPAC name of 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine (CID 72806309) is 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine.
What is the SMILES notation for 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine?
The canonical SMILES for 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine is CCOC1=CC2(N(C)C)C(c3ccccc3)CC13CCCCC32.
What is the InChIKey of 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine?
The InChIKey is JQXCZSYBGACVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-23-19-15-21(22(2)3)17(16-10-6-5-7-11-16)14-20(19)13-9-8-12-18(20)21/h5-7,10-11,15,17-18H,4,8-9,12-14H2,1-3H3.
What are the key properties of 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine?
9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine has a molecular weight of 311.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine is sourced from PubChem (CID 72806309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).