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

C16H31N3 — CID 106976407

IUPAC2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCCC1(CN2CCCN3CCCC3C2)CCCN1
InChIInChI=1S/C16H31N3/c1-2-7-16(8-4-9-17-16)14-18-10-5-12-19-11-3-6-15(19)13-18/h15,17H,2-14H2,1H3
InChIKeyXSPMNHYHQQXBCS-UHFFFAOYSA-N
MW265.44 g/mol
LogP2.08
Rot. Bonds4

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

2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 106976407) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID106976407
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCCC1(CN2CCCN3CCCC3C2)CCCN1
InChIInChI=1S/C16H31N3/c1-2-7-16(8-4-9-17-16)14-18-10-5-12-19-11-3-6-15(19)13-18/h15,17H,2-14H2,1H3
InChIKeyXSPMNHYHQQXBCS-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 106976479
2-[(3-ethylpyrrolidin-1-yl)methyl]-2-propylpyrrolidine
CID 106976523
3,4-dimethyl-1-[(2-propylpyrrolidin-2-yl)methyl]piperidine
CID 106976543
4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane
CID 106976397
2-[(2-methylpyrrolidin-2-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79934869
[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
CID 115453849
2,2-dipropylpyrrolidine
CID 13332418
2-[(4-ethylpiperidin-4-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79934958
2-[(2-propylpyrrolidin-2-yl)methyl]-1,3-dihydroisoindole
CID 106976381
2-[(3-methylpiperidin-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943261
2-[(1-ethylcyclopentyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 114124886
1-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]-N-methylmethanamine
CID 63151689

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 106976407) is 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CCCC1(CN2CCCN3CCCC3C2)CCCN1.
What is the InChIKey of 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is XSPMNHYHQQXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-2-7-16(8-4-9-17-16)14-18-10-5-12-19-11-3-6-15(19)13-18/h15,17H,2-14H2,1H3.
What are the key properties of 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 265.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 106976407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).