1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol

C13H19NO4 — CID 77013431

IUPAC1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol
SMILESCCC(=NO)c1ccc(OCC(O)COC)cc1
InChIInChI=1S/C13H19NO4/c1-3-13(14-16)10-4-6-12(7-5-10)18-9-11(15)8-17-2/h4-7,11,15-16H,3,8-9H2,1-2H3
InChIKeyRWZGOVHRRQDRLT-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.66
Rot. Bonds7

About 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol

1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol (PubChem CID 77013431) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol
PubChem CID77013431
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol
SMILESCCC(=NO)c1ccc(OCC(O)COC)cc1
InChIInChI=1S/C13H19NO4/c1-3-13(14-16)10-4-6-12(7-5-10)18-9-11(15)8-17-2/h4-7,11,15-16H,3,8-9H2,1-2H3
InChIKeyRWZGOVHRRQDRLT-UHFFFAOYSA-N
XLogP1.66
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-(4-methoxyphenyl)propylidene]hydroxylamine
CID 13182701
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
(NZ)-N-[1-[4-(4,4,4-trifluorobutoxy)phenyl]propylidene]hydroxylamine
CID 115514140
ethane;1-methoxy-3-phenoxypropan-2-ol;naphthalene;propane
CID 91084100
N-[1-[4-(2-thiophen-2-ylethoxy)phenyl]propylidene]hydroxylamine
CID 77005612
N-[1-[4-(cyclopentylmethoxy)phenyl]propylidene]hydroxylamine
CID 61342447
(NE)-N-[1-[4-(pyridin-4-ylmethoxy)phenyl]propylidene]hydroxylamine
CID 24698943
(NZ)-N-[1-[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]propylidene]hydroxylamine
CID 102856118
N-[1-(4-methylphenyl)propylidene]hydroxylamine
CID 7174004
4-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenol
CID 135629232
N-[1-[4-[(2,5-dimethylphenyl)methoxy]phenyl]propylidene]hydroxylamine
CID 76999556
(NZ)-N-[1-[4-[(3,4-difluorophenyl)methoxy]phenyl]propylidene]hydroxylamine
CID 82916047

Frequently Asked Questions

What is the IUPAC name of 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol (CID 77013431) is 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol is CCC(=NO)c1ccc(OCC(O)COC)cc1.
What is the InChIKey of 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol?
The InChIKey is RWZGOVHRRQDRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-13(14-16)10-4-6-12(7-5-10)18-9-11(15)8-17-2/h4-7,11,15-16H,3,8-9H2,1-2H3.
What are the key properties of 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol?
1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol has a molecular weight of 253.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 77013431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).