8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine

C11H19N — CID 21040104

IUPAC8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine
SMILESCC1=C(C)C2CCCN2CCC1
InChIInChI=1S/C11H19N/c1-9-5-3-7-12-8-4-6-11(12)10(9)2/h11H,3-8H2,1-2H3
InChIKeyXJJWAPQWZPRSEL-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.58
Rot. Bonds

About 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine

8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine (PubChem CID 21040104) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine.

Molecular Properties

Compound Name8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine
PubChem CID21040104
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine
SMILESCC1=C(C)C2CCCN2CCC1
InChIInChI=1S/C11H19N/c1-9-5-3-7-12-8-4-6-11(12)10(9)2/h11H,3-8H2,1-2H3
InChIKeyXJJWAPQWZPRSEL-UHFFFAOYSA-N
XLogP2.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-2-fluoro-3,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene
CID 169802901
(1R,5S)-2-fluoro-3,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene
CID 169808421
(4E)-4-(1-fluoroethylidene)-1,2-di(propan-2-yl)pyrrolidine
CID 175612304
(4Z)-4-(1-fluoroethylidene)-1,2-dimethylpyrrolidine
CID 177054014
(4E)-4-(1-fluoroethylidene)-1,2-dimethylpyrrolidine
CID 177054028
2-(2-Methylprop-1-en-1-yl)-1-propylpyrrolidine
CID 13181245
(3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline
CID 102221641
2-[(Z)-2-methylbut-1-enyl]-1-propylpyrrolidine
CID 134902087
(2R)-1,2-bis(3-methylbut-2-enyl)pyrrolidine
CID 134905363
(2S)-1,2-bis(3-methylbut-2-enyl)pyrrolidine
CID 134975615
2,5-Dimethyl-1-(2-methylcyclohexen-1-yl)pyrrolidine
CID 134992735
(2R,5R)-2,5-dimethyl-1-(2-methylcyclohexen-1-yl)pyrrolidine
CID 134996456

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine?
The IUPAC name of 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine (CID 21040104) is 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine.
What is the SMILES notation for 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine?
The canonical SMILES for 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine is CC1=C(C)C2CCCN2CCC1.
What is the InChIKey of 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine?
The InChIKey is XJJWAPQWZPRSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-9-5-3-7-12-8-4-6-11(12)10(9)2/h11H,3-8H2,1-2H3.
What are the key properties of 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine?
8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine has a molecular weight of 165.28 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine is sourced from PubChem (CID 21040104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).