(12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine

C16H19N — CID 123154368

IUPAC(12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine
SMILESCC1C/C=C2/C=CCC=C2/N=C2/C=CCCC21
InChIInChI=1S/C16H19N/c1-12-10-11-13-6-2-4-8-15(13)17-16-9-5-3-7-14(12)16/h2,5-6,8-9,11-12,14H,3-4,7,10H2,1H3/b13-11-,17-16-
InChIKeyCVVHIRLIDSIYHS-BIXSNLIQSA-N
MW225.34 g/mol
LogP4.20
Rot. Bonds

About (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine

(12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine (PubChem CID 123154368) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine.

Molecular Properties

Compound Name(12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine
PubChem CID123154368
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name(12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine
SMILESCC1C/C=C2/C=CCC=C2/N=C2/C=CCCC21
InChIInChI=1S/C16H19N/c1-12-10-11-13-6-2-4-8-15(13)17-16-9-5-3-7-14(12)16/h2,5-6,8-9,11-12,14H,3-4,7,10H2,1H3/b13-11-,17-16-
InChIKeyCVVHIRLIDSIYHS-BIXSNLIQSA-N
XLogP4.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine?
The IUPAC name of (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine (CID 123154368) is (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine.
What is the SMILES notation for (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine?
The canonical SMILES for (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine is CC1C/C=C2/C=CCC=C2/N=C2/C=CCCC21.
What is the InChIKey of (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine?
The InChIKey is CVVHIRLIDSIYHS-BIXSNLIQSA-N. The full InChI is InChI=1S/C16H19N/c1-12-10-11-13-6-2-4-8-15(13)17-16-9-5-3-7-14(12)16/h2,5-6,8-9,11-12,14H,3-4,7,10H2,1H3/b13-11-,17-16-.
What are the key properties of (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine?
(12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine has a molecular weight of 225.34 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-10-methyl-3,8,9,9a,10,11-hexahydrobenzo[b][1]benzazocine is sourced from PubChem (CID 123154368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).