[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine

C14H27N3O — CID 55166748

IUPAC[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine
SMILESNCC1(N2CCCN3CCCC3C2)CCOCC1
InChIInChI=1S/C14H27N3O/c15-12-14(4-9-18-10-5-14)17-8-2-7-16-6-1-3-13(16)11-17/h13H,1-12,15H2
InChIKeyVFMBMJSWHIPGOO-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.66
Rot. Bonds2

About [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine

[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine (PubChem CID 55166748) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine
PubChem CID55166748
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine
SMILESNCC1(N2CCCN3CCCC3C2)CCOCC1
InChIInChI=1S/C14H27N3O/c15-12-14(4-9-18-10-5-14)17-8-2-7-16-6-1-3-13(16)11-17/h13H,1-12,15H2
InChIKeyVFMBMJSWHIPGOO-UHFFFAOYSA-N
XLogP0.66
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine?
The IUPAC name of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine (CID 55166748) is [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine.
What is the SMILES notation for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine?
The canonical SMILES for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine is NCC1(N2CCCN3CCCC3C2)CCOCC1.
What is the InChIKey of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine?
The InChIKey is VFMBMJSWHIPGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c15-12-14(4-9-18-10-5-14)17-8-2-7-16-6-1-3-13(16)11-17/h13H,1-12,15H2.
What are the key properties of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine?
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine has a molecular weight of 253.39 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine is sourced from PubChem (CID 55166748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).