aniline;2-(oxiran-2-ylmethoxymethyl)oxirane

C12H17NO3 — CID 158083266

IUPACaniline;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.Nc1ccccc1
InChIInChI=1S/C6H7N.C6H10O3/c7-6-4-2-1-3-5-6;1(5-3-8-5)7-2-6-4-9-6/h1-5H,7H2;5-6H,1-4H2
InChIKeyFNFBFJMQUXIHSI-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.07
Rot. Bonds4

About aniline;2-(oxiran-2-ylmethoxymethyl)oxirane

aniline;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 158083266) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is aniline;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Nameaniline;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID158083266
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameaniline;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.Nc1ccccc1
InChIInChI=1S/C6H7N.C6H10O3/c7-6-4-2-1-3-5-6;1(5-3-8-5)7-2-6-4-9-6/h1-5H,7H2;5-6H,1-4H2
InChIKeyFNFBFJMQUXIHSI-UHFFFAOYSA-N
XLogP1.07
TPSA60.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxiran-2-ylmethoxymethyl)oxirane;phenylphosphane
CID 162075720
bromobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88618664
1,2-dibromobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87260520
oxirane;2-(oxiran-2-ylmethoxymethyl)oxirane;phenol
CID 87608532
2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enylbenzene
CID 87233413
nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88773027
bis(benzene-1,4-diol);2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158653156
methane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 167637417
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol
CID 142730378
2-(oxiran-2-ylmethoxymethyl)oxirane;3-phenylphenol
CID 86652086
2-[2-(2-phenoxyethoxy)ethoxymethyl]oxirane
CID 59687579

Frequently Asked Questions

What is the IUPAC name of aniline;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of aniline;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 158083266) is aniline;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for aniline;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for aniline;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.Nc1ccccc1.
What is the InChIKey of aniline;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is FNFBFJMQUXIHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C6H10O3/c7-6-4-2-1-3-5-6;1(5-3-8-5)7-2-6-4-9-6/h1-5H,7H2;5-6H,1-4H2.
What are the key properties of aniline;2-(oxiran-2-ylmethoxymethyl)oxirane?
aniline;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 223.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 158083266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).