3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol

C17H32N2O2 — CID 64826996

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)(CN1CCOC2CCCCC21)C1CC1
InChIInChI=1S/C17H32N2O2/c1-13(2)18-17(12-20,14-7-8-14)11-19-9-10-21-16-6-4-3-5-15(16)19/h13-16,18,20H,3-12H2,1-2H3
InChIKeyGTZQZVAQUNGTIZ-UHFFFAOYSA-N
MW296.45 g/mol
LogP1.77
Rot. Bonds6

About 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64826996) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
PubChem CID64826996
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)(CN1CCOC2CCCCC21)C1CC1
InChIInChI=1S/C17H32N2O2/c1-13(2)18-17(12-20,14-7-8-14)11-19-9-10-21-16-6-4-3-5-15(16)19/h13-16,18,20H,3-12H2,1-2H3
InChIKeyGTZQZVAQUNGTIZ-UHFFFAOYSA-N
XLogP1.77
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol (CID 64826996) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol is CC(C)NC(CO)(CN1CCOC2CCCCC21)C1CC1.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is GTZQZVAQUNGTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-13(2)18-17(12-20,14-7-8-14)11-19-9-10-21-16-6-4-3-5-15(16)19/h13-16,18,20H,3-12H2,1-2H3.
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 296.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64826996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).