2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H28N2 — CID 79931642

IUPAC2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC1CCCCC1N1CCCN2CCCC2C1
InChIInChI=1S/C15H28N2/c1-13-6-2-3-8-15(13)17-11-5-10-16-9-4-7-14(16)12-17/h13-15H,2-12H2,1H3
InChIKeyQSQRKJJIVLWWRJ-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.74
Rot. Bonds1

About 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79931642) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79931642
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC1CCCCC1N1CCCN2CCCC2C1
InChIInChI=1S/C15H28N2/c1-13-6-2-3-8-15(13)17-11-5-10-16-9-4-7-14(16)12-17/h13-15H,2-12H2,1H3
InChIKeyQSQRKJJIVLWWRJ-UHFFFAOYSA-N
XLogP2.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

(1R)-1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 16637720
(8aR)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 155305626
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclopentan-1-ol
CID 63151120
2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926802
2-cyclobutyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926329
1-[(2R)-2-methylcyclopentyl]piperidine
CID 59715874
2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 102972078
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-propylcyclohexan-1-amine
CID 79938748
1-azabicyclo[9.1.0]dodecane
CID 87228787
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2,2-dimethylcyclopentan-1-ol
CID 79935392
1-[(1R,2S)-2-methylcyclohexyl]piperazine
CID 796159
4-methyl-1-(2-methylcyclopentyl)piperidin-3-amine
CID 65044935

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79931642) is 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CC1CCCCC1N1CCCN2CCCC2C1.
What is the InChIKey of 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QSQRKJJIVLWWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-13-6-2-3-8-15(13)17-11-5-10-16-9-4-7-14(16)12-17/h13-15H,2-12H2,1H3.
What are the key properties of 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 236.40 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79931642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).