N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine

C17H27N3O — CID 62289596

IUPACN-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCOC3CCCCC32)nc1
InChIInChI=1S/C17H27N3O/c1-2-9-18-12-14-7-8-17(19-13-14)20-10-11-21-16-6-4-3-5-15(16)20/h7-8,13,15-16,18H,2-6,9-12H2,1H3
InChIKeyKXUGFPOWHZCART-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.73
Rot. Bonds5

About N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine

N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 62289596) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine
PubChem CID62289596
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCOC3CCCCC32)nc1
InChIInChI=1S/C17H27N3O/c1-2-9-18-12-14-7-8-17(19-13-14)20-10-11-21-16-6-4-3-5-15(16)20/h7-8,13,15-16,18H,2-6,9-12H2,1H3
InChIKeyKXUGFPOWHZCART-UHFFFAOYSA-N
XLogP2.73
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine (CID 62289596) is N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCOC3CCCCC32)nc1.
What is the InChIKey of N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is KXUGFPOWHZCART-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-9-18-12-14-7-8-17(19-13-14)20-10-11-21-16-6-4-3-5-15(16)20/h7-8,13,15-16,18H,2-6,9-12H2,1H3.
What are the key properties of N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine?
N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 62289596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).