bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine

C14H17NO4 — CID 88585031

IUPACbis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine
SMILESNC(c1ccc(OCC2CO2)cc1)(C1CO1)C1CO1
InChIInChI=1S/C14H17NO4/c15-14(12-7-18-12,13-8-19-13)9-1-3-10(4-2-9)16-5-11-6-17-11/h1-4,11-13H,5-8,15H2
InChIKeySWUMKOYHDKRSPL-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.42
Rot. Bonds6

About bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine

bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine (PubChem CID 88585031) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine.

Molecular Properties

Compound Namebis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine
PubChem CID88585031
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namebis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine
SMILESNC(c1ccc(OCC2CO2)cc1)(C1CO1)C1CO1
InChIInChI=1S/C14H17NO4/c15-14(12-7-18-12,13-8-19-13)9-1-3-10(4-2-9)16-5-11-6-17-11/h1-4,11-13H,5-8,15H2
InChIKeySWUMKOYHDKRSPL-UHFFFAOYSA-N
XLogP0.42
TPSA72.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane
CID 87501537
2-[[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]methyl]oxirane
CID 87789221
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
2-[[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59488995

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine?
The IUPAC name of bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine (CID 88585031) is bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine.
What is the SMILES notation for bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine?
The canonical SMILES for bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine is NC(c1ccc(OCC2CO2)cc1)(C1CO1)C1CO1.
What is the InChIKey of bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine?
The InChIKey is SWUMKOYHDKRSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c15-14(12-7-18-12,13-8-19-13)9-1-3-10(4-2-9)16-5-11-6-17-11/h1-4,11-13H,5-8,15H2.
What are the key properties of bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine?
bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine has a molecular weight of 263.29 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine is sourced from PubChem (CID 88585031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).