1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine

C13H17N — CID 123748354

IUPAC1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine
SMILESCC1C=CC=CN(C)C2=CC=CCC21
InChIInChI=1S/C13H17N/c1-11-7-5-6-10-14(2)13-9-4-3-8-12(11)13/h3-7,9-12H,8H2,1-2H3
InChIKeySPKJCNYBGNGLAJ-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.10
Rot. Bonds

About 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine

1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine (PubChem CID 123748354) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine.

Molecular Properties

Compound Name1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine
PubChem CID123748354
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine
SMILESCC1C=CC=CN(C)C2=CC=CCC21
InChIInChI=1S/C13H17N/c1-11-7-5-6-10-14(2)13-9-4-3-8-12(11)13/h3-7,9-12H,8H2,1-2H3
InChIKeySPKJCNYBGNGLAJ-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine?
The IUPAC name of 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine (CID 123748354) is 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine.
What is the SMILES notation for 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine?
The canonical SMILES for 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine is CC1C=CC=CN(C)C2=CC=CCC21.
What is the InChIKey of 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine?
The InChIKey is SPKJCNYBGNGLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-11-7-5-6-10-14(2)13-9-4-3-8-12(11)13/h3-7,9-12H,8H2,1-2H3.
What are the key properties of 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine?
1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine has a molecular weight of 187.29 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-6a,7-dihydro-6H-1-benzazocine is sourced from PubChem (CID 123748354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).