2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine

C16H23ClN2O2 — CID 65022016

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(CN)N2CCOC3CCCC32)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-20-15-6-5-11(9-12(15)17)14(10-18)19-7-8-21-16-4-2-3-13(16)19/h5-6,9,13-14,16H,2-4,7-8,10,18H2,1H3
InChIKeyKWKWMOAIRPPKJW-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.60
Rot. Bonds4

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine (PubChem CID 65022016) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine
PubChem CID65022016
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(CN)N2CCOC3CCCC32)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-20-15-6-5-11(9-12(15)17)14(10-18)19-7-8-21-16-4-2-3-13(16)19/h5-6,9,13-14,16H,2-4,7-8,10,18H2,1H3
InChIKeyKWKWMOAIRPPKJW-UHFFFAOYSA-N
XLogP2.60
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine (CID 65022016) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine is COc1ccc(C(CN)N2CCOC3CCCC32)cc1Cl.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine?
The InChIKey is KWKWMOAIRPPKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-20-15-6-5-11(9-12(15)17)14(10-18)19-7-8-21-16-4-2-3-13(16)19/h5-6,9,13-14,16H,2-4,7-8,10,18H2,1H3.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine has a molecular weight of 310.82 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-yl)-2-(3-chloro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 65022016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).