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

C14H28N2O — CID 55070945

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
SMILESCCCNCCCN1CCOC2CCCCC21
InChIInChI=1S/C14H28N2O/c1-2-8-15-9-5-10-16-11-12-17-14-7-4-3-6-13(14)16/h13-15H,2-12H2,1H3
InChIKeyDDXNVJZYCOCBKI-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.02
Rot. Bonds6

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

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine (PubChem CID 55070945) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
PubChem CID55070945
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
SMILESCCCNCCCN1CCOC2CCCCC21
InChIInChI=1S/C14H28N2O/c1-2-8-15-9-5-10-16-11-12-17-14-7-4-3-6-13(14)16/h13-15H,2-12H2,1H3
InChIKeyDDXNVJZYCOCBKI-UHFFFAOYSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine (CID 55070945) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine is CCCNCCCN1CCOC2CCCCC21.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine?
The InChIKey is DDXNVJZYCOCBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-2-8-15-9-5-10-16-11-12-17-14-7-4-3-6-13(14)16/h13-15H,2-12H2,1H3.
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine has a molecular weight of 240.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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)-N-propylpropan-1-amine is sourced from PubChem (CID 55070945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).