2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine

C16H31N3O — CID 104746111

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine
SMILESCCNC(CN1CCCN2CCCC2C1)C1CCOC1
InChIInChI=1S/C16H31N3O/c1-2-17-16(14-6-10-20-13-14)12-18-7-4-9-19-8-3-5-15(19)11-18/h14-17H,2-13H2,1H3
InChIKeyXTBWGSLKHNFFKO-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.17
Rot. Bonds5

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine (PubChem CID 104746111) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine
PubChem CID104746111
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine
SMILESCCNC(CN1CCCN2CCCC2C1)C1CCOC1
InChIInChI=1S/C16H31N3O/c1-2-17-16(14-6-10-20-13-14)12-18-7-4-9-19-8-3-5-15(19)11-18/h14-17H,2-13H2,1H3
InChIKeyXTBWGSLKHNFFKO-UHFFFAOYSA-N
XLogP1.17
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine with MolForge

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Related Compounds

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-cyclopropyl-N-ethylethanamine
CID 79932111
1-cyclopentyl-N-ethyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 104746187
N-[2-(3-ethylpiperidin-1-yl)-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104744890
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine
CID 104746104
2-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 113448329
N-methyl-1-(oxolan-3-yl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
CID 104746479
2-(1,3-dihydroisoindol-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104745923
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethylpentan-2-amine
CID 79938837
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-phenylethanamine
CID 63149781
N-ethyl-1-(oxolan-3-yl)pentan-1-amine
CID 65330630
1-[2-(ethylamino)-2-(oxolan-3-yl)ethyl]-4-methylpiperazine-2,3-dione
CID 104747590
1-cyclohexyl-2-(4-cyclopropylpiperazin-1-yl)-N-ethylethanamine
CID 104745275

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine (CID 104746111) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine is CCNC(CN1CCCN2CCCC2C1)C1CCOC1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine?
The InChIKey is XTBWGSLKHNFFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-2-17-16(14-6-10-20-13-14)12-18-7-4-9-19-8-3-5-15(19)11-18/h14-17H,2-13H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine has a molecular weight of 281.44 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 104746111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).