4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine

C9H18N2 — CID 83479742

IUPAC4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
SMILESCN1CCCCC2NCCC21
InChIInChI=1S/C9H18N2/c1-11-7-3-2-4-8-9(11)5-6-10-8/h8-10H,2-7H2,1H3
InChIKeyDKOMLADBVZMEGK-UHFFFAOYSA-N
MW154.26 g/mol
LogP0.83
Rot. Bonds

About 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine

4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine (PubChem CID 83479742) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine.

Molecular Properties

Compound Name4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
PubChem CID83479742
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
SMILESCN1CCCCC2NCCC21
InChIInChI=1S/C9H18N2/c1-11-7-3-2-4-8-9(11)5-6-10-8/h8-10H,2-7H2,1H3
InChIKeyDKOMLADBVZMEGK-UHFFFAOYSA-N
XLogP0.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The IUPAC name of 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine (CID 83479742) is 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine.
What is the SMILES notation for 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The canonical SMILES for 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine is CN1CCCCC2NCCC21.
What is the InChIKey of 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
The InChIKey is DKOMLADBVZMEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-11-7-3-2-4-8-9(11)5-6-10-8/h8-10H,2-7H2,1H3.
What are the key properties of 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine?
4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine has a molecular weight of 154.26 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine is sourced from PubChem (CID 83479742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).