N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine

C15H21NO3 — CID 77013717

IUPACN-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine
SMILESCC(CCc1ccc(OC2CCOCC2)cc1)=NO
InChIInChI=1S/C15H21NO3/c1-12(16-17)2-3-13-4-6-14(7-5-13)19-15-8-10-18-11-9-15/h4-7,15,17H,2-3,8-11H2,1H3
InChIKeyPKKOTTSBUNRFQI-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.03
Rot. Bonds5

About N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine

N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine (PubChem CID 77013717) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine
PubChem CID77013717
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC NameN-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine
SMILESCC(CCc1ccc(OC2CCOCC2)cc1)=NO
InChIInChI=1S/C15H21NO3/c1-12(16-17)2-3-13-4-6-14(7-5-13)19-15-8-10-18-11-9-15/h4-7,15,17H,2-3,8-11H2,1H3
InChIKeyPKKOTTSBUNRFQI-UHFFFAOYSA-N
XLogP3.03
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine?
The IUPAC name of N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine (CID 77013717) is N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine is CC(CCc1ccc(OC2CCOCC2)cc1)=NO.
What is the InChIKey of N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine?
The InChIKey is PKKOTTSBUNRFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12(16-17)2-3-13-4-6-14(7-5-13)19-15-8-10-18-11-9-15/h4-7,15,17H,2-3,8-11H2,1H3.
What are the key properties of N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine?
N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine has a molecular weight of 263.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(oxan-4-yloxy)phenyl]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 77013717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).