(5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine

C8H15N — CID 178126043

IUPAC(5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine
SMILESC[C@@H]1CC/C=N\CCC1
InChIInChI=1S/C8H15N/c1-8-4-2-6-9-7-3-5-8/h6,8H,2-5,7H2,1H3/b9-6-/t8-/m1/s1
InChIKeyXMMDBFCOQMYUMA-WSQKDGNHSA-N
MW125.21 g/mol
LogP2.27
Rot. Bonds

About (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine

(5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine (PubChem CID 178126043) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine.

Molecular Properties

Compound Name(5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine
PubChem CID178126043
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name(5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine
SMILESC[C@@H]1CC/C=N\CCC1
InChIInChI=1S/C8H15N/c1-8-4-2-6-9-7-3-5-8/h6,8H,2-5,7H2,1H3/b9-6-/t8-/m1/s1
InChIKeyXMMDBFCOQMYUMA-WSQKDGNHSA-N
XLogP2.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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5-methylcyclononene
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(1Z)-5-methylcycloundecene
CID 22177383
erbium;tris(methylcyclopentane)
CID 91996115
methylcyclobutane;tetrakis(methylcyclopentane)
CID 160836928
1,6-dimethylcycloundecane
CID 91298161
CID 158187464
CID 158187464
cyclohexane;methylcyclopentane
CID 20788572
9-methylcyclopentadecene
CID 154291341

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine?
The IUPAC name of (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine (CID 178126043) is (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine.
What is the SMILES notation for (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine?
The canonical SMILES for (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine is C[C@@H]1CC/C=N\CCC1.
What is the InChIKey of (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine?
The InChIKey is XMMDBFCOQMYUMA-WSQKDGNHSA-N. The full InChI is InChI=1S/C8H15N/c1-8-4-2-6-9-7-3-5-8/h6,8H,2-5,7H2,1H3/b9-6-/t8-/m1/s1.
What are the key properties of (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine?
(5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine has a molecular weight of 125.21 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2,3,4,5,6,7-hexahydroazocine is sourced from PubChem (CID 178126043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).