(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine

C21H29NO — CID 11335925

IUPAC(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine
SMILESCCOC1=C[C@@]2(N(C)C)[C@@H](c3ccccc3)C[C@@]13CCCC[C@H]32
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/t17-,18-,20-,21-/m1/s1
InChIKeyJQXCZSYBGACVKT-VURPSTOHSA-N
MW311.47 g/mol
LogP4.58
Rot. Bonds4

About (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine

(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine (PubChem CID 11335925) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine.

Molecular Properties

Compound Name(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine
PubChem CID11335925
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine
SMILESCCOC1=C[C@@]2(N(C)C)[C@@H](c3ccccc3)C[C@@]13CCCC[C@H]32
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/t17-,18-,20-,21-/m1/s1
InChIKeyJQXCZSYBGACVKT-VURPSTOHSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine?
The IUPAC name of (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine (CID 11335925) is (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine.
What is the SMILES notation for (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine?
The canonical SMILES for (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine is CCOC1=C[C@@]2(N(C)C)[C@@H](c3ccccc3)C[C@@]13CCCC[C@H]32.
What is the InChIKey of (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine?
The InChIKey is JQXCZSYBGACVKT-VURPSTOHSA-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/t17-,18-,20-,21-/m1/s1.
What are the key properties of (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine?
(1R,6R,7R,11R)-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 (1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine is sourced from PubChem (CID 11335925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).