2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline

C25H27NO2 — CID 163785441

IUPAC2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline
SMILESCC(c1ccccc1)c1cc(N)c(OCC2CO2)c(C(C)c2ccccc2)c1
InChIInChI=1S/C25H27NO2/c1-17(19-9-5-3-6-10-19)21-13-23(18(2)20-11-7-4-8-12-20)25(24(26)14-21)28-16-22-15-27-22/h3-14,17-18,22H,15-16,26H2,1-2H3
InChIKeyMSDHHAKMRGQLQL-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.35
Rot. Bonds7

About 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline

2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline (PubChem CID 163785441) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline
PubChem CID163785441
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline
SMILESCC(c1ccccc1)c1cc(N)c(OCC2CO2)c(C(C)c2ccccc2)c1
InChIInChI=1S/C25H27NO2/c1-17(19-9-5-3-6-10-19)21-13-23(18(2)20-11-7-4-8-12-20)25(24(26)14-21)28-16-22-15-27-22/h3-14,17-18,22H,15-16,26H2,1-2H3
InChIKeyMSDHHAKMRGQLQL-UHFFFAOYSA-N
XLogP5.35
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[1-[4-(oxiran-2-ylmethoxy)naphthalen-1-yl]ethyl]phenoxy]methyl]oxirane
CID 151987965
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194
2-[2,4,6-tris(1-phenylethyl)phenoxy]ethyl dihydrogen phosphate
CID 22978799
2-[(3-benzhydrylphenoxy)methyl]oxirane
CID 123717672
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
CID 158628224
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 59217386
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 23044383
2-[[3-[1-(2,3-dimethylphenyl)ethyl]-2,4,5,6-tetramethylphenoxy]methyl]oxirane
CID 143190670

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline?
The IUPAC name of 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline (CID 163785441) is 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline.
What is the SMILES notation for 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline?
The canonical SMILES for 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline is CC(c1ccccc1)c1cc(N)c(OCC2CO2)c(C(C)c2ccccc2)c1.
What is the InChIKey of 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline?
The InChIKey is MSDHHAKMRGQLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-17(19-9-5-3-6-10-19)21-13-23(18(2)20-11-7-4-8-12-20)25(24(26)14-21)28-16-22-15-27-22/h3-14,17-18,22H,15-16,26H2,1-2H3.
What are the key properties of 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline?
2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline has a molecular weight of 373.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxy)-3,5-bis(1-phenylethyl)aniline is sourced from PubChem (CID 163785441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).