2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine

C17H32N2O — CID 62608931

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1CN1CCOC2CCCC21
InChIInChI=1S/C17H32N2O/c1-2-18-15-8-5-3-4-7-14(15)13-19-11-12-20-17-10-6-9-16(17)19/h14-18H,2-13H2,1H3
InChIKeyYDTMJBBQZVTUJL-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.80
Rot. Bonds4

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine (PubChem CID 62608931) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine
PubChem CID62608931
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1CN1CCOC2CCCC21
InChIInChI=1S/C17H32N2O/c1-2-18-15-8-5-3-4-7-14(15)13-19-11-12-20-17-10-6-9-16(17)19/h14-18H,2-13H2,1H3
InChIKeyYDTMJBBQZVTUJL-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine (CID 62608931) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine is CCNC1CCCCCC1CN1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine?
The InChIKey is YDTMJBBQZVTUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-2-18-15-8-5-3-4-7-14(15)13-19-11-12-20-17-10-6-9-16(17)19/h14-18H,2-13H2,1H3.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine has a molecular weight of 280.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine is sourced from PubChem (CID 62608931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).