O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine

C13H17NO2 — CID 145208168

IUPACO-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine
SMILESC=C(C)/C=C(/ON)c1cc(OC)ccc1C
InChIInChI=1S/C13H17NO2/c1-9(2)7-13(16-14)12-8-11(15-4)6-5-10(12)3/h5-8H,1,14H2,2-4H3/b13-7+
InChIKeySRMHBGDCHIVZRT-NTUHNPAUSA-N
MW219.28 g/mol
LogP2.81
Rot. Bonds4

About O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine

O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine (PubChem CID 145208168) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine.

Molecular Properties

Compound NameO-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine
PubChem CID145208168
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameO-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine
SMILESC=C(C)/C=C(/ON)c1cc(OC)ccc1C
InChIInChI=1S/C13H17NO2/c1-9(2)7-13(16-14)12-8-11(15-4)6-5-10(12)3/h5-8H,1,14H2,2-4H3/b13-7+
InChIKeySRMHBGDCHIVZRT-NTUHNPAUSA-N
XLogP2.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene
CID 145208159
4-methoxy-2-methyl-1-prop-1-en-2-ylbenzene
CID 90442837
1-chloro-4-methoxy-2-[(Z)-1-prop-1-en-2-yloxyprop-1-enyl]benzene
CID 145351618
N-(4-methoxy-2-prop-1-en-2-ylphenyl)methanimine
CID 145260845
ethene;4-methoxy-1,2-dimethylbenzene
CID 145003805
2-[(3Z)-hepta-1,3-dien-4-yl]-4-methoxy-1-methylbenzene
CID 89339234
2-methoxy-1-(5-methoxy-2-methylphenyl)ethanone
CID 19880580
formaldehyde;4-methoxy-1,2-dimethylbenzene
CID 157089381
2-chloro-4-methoxy-1-methylbenzene
CID 6951757
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
4-methoxy-2-methyl-1-[1,2,2-tris(4-methoxy-2-methylphenyl)ethenyl]benzene
CID 102177256
1-ethyl-4-methoxy-2-prop-1-en-2-ylbenzene
CID 70233927

Frequently Asked Questions

What is the IUPAC name of O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine?
The IUPAC name of O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine (CID 145208168) is O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine.
What is the SMILES notation for O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine?
The canonical SMILES for O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine is C=C(C)/C=C(/ON)c1cc(OC)ccc1C.
What is the InChIKey of O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine?
The InChIKey is SRMHBGDCHIVZRT-NTUHNPAUSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)7-13(16-14)12-8-11(15-4)6-5-10(12)3/h5-8H,1,14H2,2-4H3/b13-7+.
What are the key properties of O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine?
O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine has a molecular weight of 219.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine is sourced from PubChem (CID 145208168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).