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

C16H24N2 — CID 79930343

IUPAC2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cccc(N2CCCN3CCCC3C2)c1C
InChIInChI=1S/C16H24N2/c1-13-6-3-8-16(14(13)2)18-11-5-10-17-9-4-7-15(17)12-18/h3,6,8,15H,4-5,7,9-12H2,1-2H3
InChIKeyTXAOHSCWCQXFPB-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.98
Rot. Bonds1

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

2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79930343) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79930343
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cccc(N2CCCN3CCCC3C2)c1C
InChIInChI=1S/C16H24N2/c1-13-6-3-8-16(14(13)2)18-11-5-10-17-9-4-7-15(17)12-18/h3,6,8,15H,4-5,7,9-12H2,1-2H3
InChIKeyTXAOHSCWCQXFPB-UHFFFAOYSA-N
XLogP2.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79930343) is 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1cccc(N2CCCN3CCCC3C2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is TXAOHSCWCQXFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-13-6-3-8-16(14(13)2)18-11-5-10-17-9-4-7-15(17)12-18/h3,6,8,15H,4-5,7,9-12H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 244.38 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79930343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).