(11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine

C15H21NO — CID 70549686

IUPAC(11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine
SMILESCCN[C@H]1CC2CC(C)(C1)Oc1ccccc12
InChIInChI=1S/C15H21NO/c1-3-16-12-8-11-9-15(2,10-12)17-14-7-5-4-6-13(11)14/h4-7,11-12,16H,3,8-10H2,1-2H3/t11?,12-,15?/m0/s1
InChIKeySFGBNWKTUFQADP-AVERBVTBSA-N
MW231.34 g/mol
LogP3.08
Rot. Bonds2

About (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine

(11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine (PubChem CID 70549686) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine.

Molecular Properties

Compound Name(11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine
PubChem CID70549686
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine
SMILESCCN[C@H]1CC2CC(C)(C1)Oc1ccccc12
InChIInChI=1S/C15H21NO/c1-3-16-12-8-11-9-15(2,10-12)17-14-7-5-4-6-13(11)14/h4-7,11-12,16H,3,8-10H2,1-2H3/t11?,12-,15?/m0/s1
InChIKeySFGBNWKTUFQADP-AVERBVTBSA-N
XLogP3.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine?
The IUPAC name of (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine (CID 70549686) is (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine.
What is the SMILES notation for (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine?
The canonical SMILES for (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine is CCN[C@H]1CC2CC(C)(C1)Oc1ccccc12.
What is the InChIKey of (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine?
The InChIKey is SFGBNWKTUFQADP-AVERBVTBSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-16-12-8-11-9-15(2,10-12)17-14-7-5-4-6-13(11)14/h4-7,11-12,16H,3,8-10H2,1-2H3/t11?,12-,15?/m0/s1.
What are the key properties of (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine?
(11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine has a molecular weight of 231.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-ethyl-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-amine is sourced from PubChem (CID 70549686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).