(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete

C12H15N — CID 165353266

IUPAC(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete
SMILESCN1C[C@@H]2CCc3ccccc3[C@@H]21
InChIInChI=1S/C12H15N/c1-13-8-10-7-6-9-4-2-3-5-11(9)12(10)13/h2-5,10,12H,6-8H2,1H3/t10-,12+/m0/s1
InChIKeyPXWAUWPVXNVFAL-CMPLNLGQSA-N
MW173.26 g/mol
LogP2.24
Rot. Bonds

About (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete

(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete (PubChem CID 165353266) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete.

Molecular Properties

Compound Name(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete
PubChem CID165353266
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete
SMILESCN1C[C@@H]2CCc3ccccc3[C@@H]21
InChIInChI=1S/C12H15N/c1-13-8-10-7-6-9-4-2-3-5-11(9)12(10)13/h2-5,10,12H,6-8H2,1H3/t10-,12+/m0/s1
InChIKeyPXWAUWPVXNVFAL-CMPLNLGQSA-N
XLogP2.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete?
The IUPAC name of (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete (CID 165353266) is (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete.
What is the SMILES notation for (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete?
The canonical SMILES for (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete is CN1C[C@@H]2CCc3ccccc3[C@@H]21.
What is the InChIKey of (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete?
The InChIKey is PXWAUWPVXNVFAL-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H15N/c1-13-8-10-7-6-9-4-2-3-5-11(9)12(10)13/h2-5,10,12H,6-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete?
(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete has a molecular weight of 173.26 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete is sourced from PubChem (CID 165353266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).