4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane

C13H26N2O — CID 106976397

IUPAC4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane
SMILESCCCC1(CN2CCCOCC2)CCCN1
InChIInChI=1S/C13H26N2O/c1-2-5-13(6-3-7-14-13)12-15-8-4-10-16-11-9-15/h14H,2-12H2,1H3
InChIKeyICNUETHNBNPUBX-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.63
Rot. Bonds4

About 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane

4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane (PubChem CID 106976397) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane
PubChem CID106976397
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane
SMILESCCCC1(CN2CCCOCC2)CCCN1
InChIInChI=1S/C13H26N2O/c1-2-5-13(6-3-7-14-13)12-15-8-4-10-16-11-9-15/h14H,2-12H2,1H3
InChIKeyICNUETHNBNPUBX-UHFFFAOYSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-ethylpyrrolidin-2-yl)methyl]morpholine
CID 83073154
4-[(4-propylpiperidin-4-yl)methyl]-1,4-oxazepane
CID 63129768
4-[(2-methylpiperidin-2-yl)methyl]-1,4-oxazepane
CID 104595033
2,2-dipropylpyrrolidine
CID 13332418
2-[(3-ethylpyrrolidin-1-yl)methyl]-2-propylpyrrolidine
CID 106976523
3,4-dimethyl-1-[(2-propylpyrrolidin-2-yl)methyl]piperidine
CID 106976543
2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 106976407
2-[(2-propylpyrrolidin-2-yl)methyl]-1,3-dihydroisoindole
CID 106976381
4-[(2-methylpiperidin-2-yl)methyl]morpholine
CID 104594654
2-ethyl-2-(piperidin-1-ylmethyl)piperidine
CID 117271366
2-[(2-propylpyrrolidin-2-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 106976479
4-methyl-N-[(2-propylpyrrolidin-2-yl)methyl]oxan-4-amine
CID 106976533

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane (CID 106976397) is 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane is CCCC1(CN2CCCOCC2)CCCN1.
What is the InChIKey of 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane?
The InChIKey is ICNUETHNBNPUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-2-5-13(6-3-7-14-13)12-15-8-4-10-16-11-9-15/h14H,2-12H2,1H3.
What are the key properties of 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane?
4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane has a molecular weight of 226.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 106976397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).