N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine

C13H18NO5- — CID 163146070

IUPACN-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine
SMILESCCCCOc1cc(N([O-])O)ccc1OCC1CO1
InChIInChI=1S/C13H18NO5/c1-2-3-6-17-13-7-10(14(15)16)4-5-12(13)19-9-11-8-18-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/q-1
InChIKeyDEDRBGXCKSBENM-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.34
Rot. Bonds8

About N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine

N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine (PubChem CID 163146070) has the molecular formula C13H18NO5- and a molecular weight of 268.29 g/mol. Its IUPAC name is N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine
PubChem CID163146070
Molecular FormulaC13H18NO5-
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC NameN-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine
SMILESCCCCOc1cc(N([O-])O)ccc1OCC1CO1
InChIInChI=1S/C13H18NO5/c1-2-3-6-17-13-7-10(14(15)16)4-5-12(13)19-9-11-8-18-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/q-1
InChIKeyDEDRBGXCKSBENM-UHFFFAOYSA-N
XLogP2.34
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane
CID 101443602
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 162364645
3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea
CID 118013689
2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 118013692
3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
CID 175734853
N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine
CID 5073116
2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane
CID 158769223
2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane
CID 102586513
[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate
CID 163856566
2-[[2-(2-methylprop-2-enoxy)phenoxy]methyl]oxirane
CID 13171806

Frequently Asked Questions

What is the IUPAC name of N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine?
The IUPAC name of N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine (CID 163146070) is N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine is CCCCOc1cc(N([O-])O)ccc1OCC1CO1.
What is the InChIKey of N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine?
The InChIKey is DEDRBGXCKSBENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO5/c1-2-3-6-17-13-7-10(14(15)16)4-5-12(13)19-9-11-8-18-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3/q-1.
What are the key properties of N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine?
N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine has a molecular weight of 268.29 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 163146070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).