Myrtecaine

Synopsis, Chemistry

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Also known as: 7712-50-7, 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]-n,n-diethylethanamine, Myrtecain, Schembl26074, Chembl1630579, Dtxsid00864109

Molecular Formula

C₁₇H₃₁NO

Molecular Weight

265.4 g/mol

InChI Key

BZRYYBWNOUALTQ-UHFFFAOYSA-N

1 2D Structure

Myrtecaine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]-N,N-diethylethanamine

2.1.2 InChI

InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3

2.1.3 InChI Key

BZRYYBWNOUALTQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(CC)CCOCCC1=CCC2CC1C2(C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-homomyrtenyloxy-1-(diethylamino)-ethane

2. Nopoxamine

2.2.2 Depositor-Supplied Synonyms

1. 7712-50-7

2. 2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]-n,n-diethylethanamine

3. Myrtecain

4. Schembl26074

5. Chembl1630579

6. Dtxsid00864109

7. 3-(4-methanesulfonylbenzoyl)propionicacid

8. 2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethoxy]-n,n-diethylethan-1-amine

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₃₁NO
Molecular Weight	265.4 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	265.240564612 g/mol
Monoisotopic Mass	265.240564612 g/mol
Topological Polar Surface Area	12.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	317
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1