N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine

C15H23NO2 — CID 101140300

IUPACN-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine
SMILESCCN(CC)C[C@@H]1O[C@@H]1COCc1ccccc1
InChIInChI=1S/C15H23NO2/c1-3-16(4-2)10-14-15(18-14)12-17-11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyXZDQUEQKRPWWLA-LSDHHAIUSA-N
MW249.35 g/mol
LogP2.31
Rot. Bonds8

About N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine

N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine (PubChem CID 101140300) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine
PubChem CID101140300
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine
SMILESCCN(CC)C[C@@H]1O[C@@H]1COCc1ccccc1
InChIInChI=1S/C15H23NO2/c1-3-16(4-2)10-14-15(18-14)12-17-11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyXZDQUEQKRPWWLA-LSDHHAIUSA-N
XLogP2.31
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
trimethyl-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]silane
CID 11736511
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
bis[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 102597561
ethane;phenylmethoxymethylbenzene
CID 90943549
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
(2S,3R,6S)-6-methoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-amine
CID 102159727
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
2-ethylsulfanyl-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxane
CID 71142584
(2S,4S,5S)-4-ethyl-2-methoxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxane
CID 167640329

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine (CID 101140300) is N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine is CCN(CC)C[C@@H]1O[C@@H]1COCc1ccccc1.
What is the InChIKey of N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine?
The InChIKey is XZDQUEQKRPWWLA-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-16(4-2)10-14-15(18-14)12-17-11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine?
N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine has a molecular weight of 249.35 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]ethanamine is sourced from PubChem (CID 101140300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).