1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine

C12H25NO2 — CID 118460692

IUPAC1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine
SMILESCCC1OC(OCNC)[C@H](C)C(C)[C@@H]1C
InChIInChI=1S/C12H25NO2/c1-6-11-9(3)8(2)10(4)12(15-11)14-7-13-5/h8-13H,6-7H2,1-5H3/t8?,9-,10+,11?,12?/m0/s1
InChIKeyZYNIPISWZNDOHO-QLCMQIDPSA-N
MW215.34 g/mol
LogP2.22
Rot. Bonds4

About 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine

1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine (PubChem CID 118460692) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine
PubChem CID118460692
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine
SMILESCCC1OC(OCNC)[C@H](C)C(C)[C@@H]1C
InChIInChI=1S/C12H25NO2/c1-6-11-9(3)8(2)10(4)12(15-11)14-7-13-5/h8-13H,6-7H2,1-5H3/t8?,9-,10+,11?,12?/m0/s1
InChIKeyZYNIPISWZNDOHO-QLCMQIDPSA-N
XLogP2.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine?
The IUPAC name of 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine (CID 118460692) is 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine.
What is the SMILES notation for 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine?
The canonical SMILES for 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine is CCC1OC(OCNC)[C@H](C)C(C)[C@@H]1C.
What is the InChIKey of 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine?
The InChIKey is ZYNIPISWZNDOHO-QLCMQIDPSA-N. The full InChI is InChI=1S/C12H25NO2/c1-6-11-9(3)8(2)10(4)12(15-11)14-7-13-5/h8-13H,6-7H2,1-5H3/t8?,9-,10+,11?,12?/m0/s1.
What are the key properties of 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine?
1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine has a molecular weight of 215.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine is sourced from PubChem (CID 118460692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).