1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine

C19H20BrNO2 — CID 11046989

IUPAC1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine
SMILESC[C@H](/N=C/[C@H]1O[C@H]1COCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H20BrNO2/c1-14(16-5-3-2-4-6-16)21-11-18-19(23-18)13-22-12-15-7-9-17(20)10-8-15/h2-11,14,18-19H,12-13H2,1H3/b21-11+/t14-,18+,19-/m0/s1
InChIKeyYSTHUEGSJBEHJN-FENFVLOBSA-N
MW374.28 g/mol
LogP4.57
Rot. Bonds7

About 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine

1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine (PubChem CID 11046989) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine.

Molecular Properties

Compound Name1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine
PubChem CID11046989
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine
SMILESC[C@H](/N=C/[C@H]1O[C@H]1COCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H20BrNO2/c1-14(16-5-3-2-4-6-16)21-11-18-19(23-18)13-22-12-15-7-9-17(20)10-8-15/h2-11,14,18-19H,12-13H2,1H3/b21-11+/t14-,18+,19-/m0/s1
InChIKeyYSTHUEGSJBEHJN-FENFVLOBSA-N
XLogP4.57
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(2S,3R)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]ethanol
CID 10869903
(2R,3S)-2-(4-bromophenyl)-3-(phenylmethoxymethyl)oxirane
CID 135762701
(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 70039715
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 10422041
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
1-bromo-4-(3-bromo-2-methyl-3-phenylpropyl)benzene
CID 113460202
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
ethyl (E)-2-bromo-3-[3-(phenylmethoxymethyl)oxiran-2-yl]prop-2-enoate
CID 102030092

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine?
The IUPAC name of 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine (CID 11046989) is 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine.
What is the SMILES notation for 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine?
The canonical SMILES for 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine is C[C@H](/N=C/[C@H]1O[C@H]1COCc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine?
The InChIKey is YSTHUEGSJBEHJN-FENFVLOBSA-N. The full InChI is InChI=1S/C19H20BrNO2/c1-14(16-5-3-2-4-6-16)21-11-18-19(23-18)13-22-12-15-7-9-17(20)10-8-15/h2-11,14,18-19H,12-13H2,1H3/b21-11+/t14-,18+,19-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine?
1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine has a molecular weight of 374.28 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]-N-[(1S)-1-phenylethyl]methanimine is sourced from PubChem (CID 11046989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).