3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine

C15H29N3O — CID 63150384

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1N1CCCN2CCCC2C1
InChIInChI=1S/C15H29N3O/c1-2-16-14-6-10-19-12-15(14)18-9-4-8-17-7-3-5-13(17)11-18/h13-16H,2-12H2,1H3
InChIKeyWSMDSWXIPPYMAO-UHFFFAOYSA-N
MW267.42 g/mol
LogP0.92
Rot. Bonds3

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine (PubChem CID 63150384) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine
PubChem CID63150384
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1N1CCCN2CCCC2C1
InChIInChI=1S/C15H29N3O/c1-2-16-14-6-10-19-12-15(14)18-9-4-8-17-7-3-5-13(17)11-18/h13-16H,2-12H2,1H3
InChIKeyWSMDSWXIPPYMAO-UHFFFAOYSA-N
XLogP0.92
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-ethyloxan-4-amine
CID 103060558
3-(3,4-dimethoxypyrrolidin-1-yl)-N-ethyloxan-4-amine
CID 103532587
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)oxan-4-amine
CID 79938355
2-(oxolan-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 115826067
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-propylcyclohexan-1-amine
CID 79938748
N-ethyl-3-(2-ethylazepan-1-yl)oxan-4-amine
CID 113441647
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
3-(3-methoxypyrrolidin-1-yl)-N-propyloxan-4-amine
CID 103532098
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N-propyloxan-4-amine
CID 103060560
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-ethyl-N-propylcyclohexan-1-amine
CID 79928660
2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 102972078
N-propyl-3-(3,3,4-trimethylpiperazin-1-yl)oxan-4-amine
CID 63610196

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine (CID 63150384) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine is CCNC1CCOCC1N1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine?
The InChIKey is WSMDSWXIPPYMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-2-16-14-6-10-19-12-15(14)18-9-4-8-17-7-3-5-13(17)11-18/h13-16H,2-12H2,1H3.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine has a molecular weight of 267.42 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyloxan-4-amine is sourced from PubChem (CID 63150384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).