3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol

C12H17NO3 — CID 98511673

IUPAC3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol
SMILESC/C(=N\O)c1cc(C)ccc1OCCCO
InChIInChI=1S/C12H17NO3/c1-9-4-5-12(16-7-3-6-14)11(8-9)10(2)13-15/h4-5,8,14-15H,3,6-7H2,1-2H3/b13-10+
InChIKeyLQHHKMOALJVCAZ-JLHYYAGUSA-N
MW223.27 g/mol
LogP1.95
Rot. Bonds5

About 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol

3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol (PubChem CID 98511673) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol
PubChem CID98511673
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol
SMILESC/C(=N\O)c1cc(C)ccc1OCCCO
InChIInChI=1S/C12H17NO3/c1-9-4-5-12(16-7-3-6-14)11(8-9)10(2)13-15/h4-5,8,14-15H,3,6-7H2,1-2H3/b13-10+
InChIKeyLQHHKMOALJVCAZ-JLHYYAGUSA-N
XLogP1.95
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hexadecoxy-5-methylphenyl)ethylidene]hydroxylamine
CID 98298024
(NE)-N-[1-[5-methyl-2-(4-methylpentoxy)phenyl]ethylidene]hydroxylamine
CID 83157735
5-[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]pentan-1-ol
CID 77003699
N-[1-[2-(3-ethylsulfonylpropoxy)-5-methylphenyl]ethylidene]hydroxylamine
CID 77055461
3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-N,N-dimethylpropanamide
CID 54878942
N-[1-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethylidene]hydroxylamine
CID 79227708
N-[1-(2-methoxy-5-methylphenyl)ethylidene]hydroxylamine
CID 74880473
(NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
CID 106725527
methyl 2-(3-hydroxypropoxy)-5-methylbenzoate
CID 110885047
N-[1-[5-methyl-2-(2-pyridin-3-ylethoxy)phenyl]ethylidene]hydroxylamine
CID 76991199
(NE)-N-[1-[5-methyl-2-(thiophen-2-ylmethoxy)phenyl]ethylidene]hydroxylamine
CID 43504951
1-[2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]ethyl]imidazolidin-2-one
CID 43504906

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol?
The IUPAC name of 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol (CID 98511673) is 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol?
The canonical SMILES for 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol is C/C(=N\O)c1cc(C)ccc1OCCCO.
What is the InChIKey of 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol?
The InChIKey is LQHHKMOALJVCAZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-4-5-12(16-7-3-6-14)11(8-9)10(2)13-15/h4-5,8,14-15H,3,6-7H2,1-2H3/b13-10+.
What are the key properties of 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol?
3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol has a molecular weight of 223.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol is sourced from PubChem (CID 98511673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).