4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline

C12H15NO3 — CID 87864519

IUPAC4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(OCC2CO2)cc1CC1CO1
InChIInChI=1S/C12H15NO3/c13-12-2-1-9(14-6-11-7-16-11)3-8(12)4-10-5-15-10/h1-3,10-11H,4-7,13H2
InChIKeyPDGUAHDUUCMQBJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.99
Rot. Bonds5

About 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline

4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline (PubChem CID 87864519) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline
PubChem CID87864519
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(OCC2CO2)cc1CC1CO1
InChIInChI=1S/C12H15NO3/c13-12-2-1-9(14-6-11-7-16-11)3-8(12)4-10-5-15-10/h1-3,10-11H,4-7,13H2
InChIKeyPDGUAHDUUCMQBJ-UHFFFAOYSA-N
XLogP0.99
TPSA60.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.99
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-amino-5-(oxiran-2-ylmethoxy)phenol
CID 142227282
2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline
CID 174763555
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
6-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine
CID 123641845
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane
CID 156762639
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline
CID 58618737

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline (CID 87864519) is 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline is Nc1ccc(OCC2CO2)cc1CC1CO1.
What is the InChIKey of 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline?
The InChIKey is PDGUAHDUUCMQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c13-12-2-1-9(14-6-11-7-16-11)3-8(12)4-10-5-15-10/h1-3,10-11H,4-7,13H2.
What are the key properties of 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline?
4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline has a molecular weight of 221.26 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 87864519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).