2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile

C13H16N2O2 — CID 76915200

IUPAC2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile
SMILESCC(CCc1ccc(OC(C)C#N)cc1)=NO
InChIInChI=1S/C13H16N2O2/c1-10(15-16)3-4-12-5-7-13(8-6-12)17-11(2)9-14/h5-8,11,16H,3-4H2,1-2H3
InChIKeyGREULUDSICMQAS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.76
Rot. Bonds5

About 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile

2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile (PubChem CID 76915200) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile
PubChem CID76915200
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile
SMILESCC(CCc1ccc(OC(C)C#N)cc1)=NO
InChIInChI=1S/C13H16N2O2/c1-10(15-16)3-4-12-5-7-13(8-6-12)17-11(2)9-14/h5-8,11,16H,3-4H2,1-2H3
InChIKeyGREULUDSICMQAS-UHFFFAOYSA-N
XLogP2.76
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.76
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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Related Compounds

2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol
CID 114266726
(NE)-N-[4-[4-(4-methylpentoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 83159110
(NZ)-N-[4-(4-phenoxyphenyl)butan-2-ylidene]hydroxylamine
CID 21296282
4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile
CID 77062862
4-[4-(3-hydroxyiminobutyl)phenoxy]butan-1-ol
CID 76917502
(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 54936027
2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]-N-propan-2-ylacetamide
CID 24708762
3-[4-(3-hydroxyiminobutyl)phenoxy]-N-propan-2-ylpropanamide
CID 76947263
2-[4-[2-(methylamino)propyl]phenoxy]propanenitrile
CID 115494683
2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
CID 111421582
(NE)-N-[4-[4-[2-(dimethylamino)ethoxy]phenyl]butan-2-ylidene]hydroxylamine
CID 24707329
(NE)-N-[4-(4-cyclohexyloxyphenyl)butan-2-ylidene]hydroxylamine
CID 43093796

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile?
The IUPAC name of 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile (CID 76915200) is 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile?
The canonical SMILES for 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile is CC(CCc1ccc(OC(C)C#N)cc1)=NO.
What is the InChIKey of 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile?
The InChIKey is GREULUDSICMQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(15-16)3-4-12-5-7-13(8-6-12)17-11(2)9-14/h5-8,11,16H,3-4H2,1-2H3.
What are the key properties of 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile?
2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile has a molecular weight of 232.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile is sourced from PubChem (CID 76915200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).