N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline

C18H25NO6 — CID 166996187

IUPACN-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline
SMILESc1cc(OCC2CO2)ccc1NC(COCC1CO1)COCC1CO1
InChIInChI=1S/C18H25NO6/c1-3-15(22-11-18-12-25-18)4-2-13(1)19-14(5-20-7-16-9-23-16)6-21-8-17-10-24-17/h1-4,14,16-19H,5-12H2
InChIKeyTVDKTQCWRFQOSO-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.08
Rot. Bonds13

About N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline

N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline (PubChem CID 166996187) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline
PubChem CID166996187
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC NameN-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline
SMILESc1cc(OCC2CO2)ccc1NC(COCC1CO1)COCC1CO1
InChIInChI=1S/C18H25NO6/c1-3-15(22-11-18-12-25-18)4-2-13(1)19-14(5-20-7-16-9-23-16)6-21-8-17-10-24-17/h1-4,14,16-19H,5-12H2
InChIKeyTVDKTQCWRFQOSO-UHFFFAOYSA-N
XLogP1.08
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
2-[[2-(oxiran-2-ylmethoxy)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]methyl]oxirane
CID 175751698
2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2-[[4-(dibromomethyl)phenoxy]methyl]oxirane
CID 87292739
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline?
The IUPAC name of N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline (CID 166996187) is N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline.
What is the SMILES notation for N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline?
The canonical SMILES for N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline is c1cc(OCC2CO2)ccc1NC(COCC1CO1)COCC1CO1.
What is the InChIKey of N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline?
The InChIKey is TVDKTQCWRFQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-3-15(22-11-18-12-25-18)4-2-13(1)19-14(5-20-7-16-9-23-16)6-21-8-17-10-24-17/h1-4,14,16-19H,5-12H2.
What are the key properties of N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline?
N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline has a molecular weight of 351.40 g/mol, XLogP of 1.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yl]-4-(oxiran-2-ylmethoxy)aniline is sourced from PubChem (CID 166996187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).