2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol

C13H19NO3 — CID 114266726

IUPAC2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol
SMILESC/C(CCc1ccc(OC(C)CO)cc1)=N\O
InChIInChI=1S/C13H19NO3/c1-10(14-16)3-4-12-5-7-13(8-6-12)17-11(2)9-15/h5-8,11,15-16H,3-4,9H2,1-2H3/b14-10+
InChIKeyYFHLLFZVFDYLRJ-GXDHUFHOSA-N
MW237.30 g/mol
LogP2.23
Rot. Bonds6

About 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol

2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol (PubChem CID 114266726) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol
PubChem CID114266726
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol
SMILESC/C(CCc1ccc(OC(C)CO)cc1)=N\O
InChIInChI=1S/C13H19NO3/c1-10(14-16)3-4-12-5-7-13(8-6-12)17-11(2)9-15/h5-8,11,15-16H,3-4,9H2,1-2H3/b14-10+
InChIKeyYFHLLFZVFDYLRJ-GXDHUFHOSA-N
XLogP2.23
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-hydroxyiminobutyl)phenoxy]propanenitrile
CID 76915200
(NE)-N-[4-[4-(4-methylpentoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 83159110
(NZ)-N-[4-(4-phenoxyphenyl)butan-2-ylidene]hydroxylamine
CID 21296282
(NE)-N-[1-[4-(1-methoxypropan-2-yloxy)phenyl]propan-2-ylidene]hydroxylamine
CID 113323073
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
(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
N-(4-pyridin-4-ylbutan-2-ylidene)hydroxylamine
CID 76539650
ethane;2-(4-propan-2-ylphenoxy)propan-1-ol
CID 144970889

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol?
The IUPAC name of 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol (CID 114266726) is 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol.
What is the SMILES notation for 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol?
The canonical SMILES for 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol is C/C(CCc1ccc(OC(C)CO)cc1)=N\O.
What is the InChIKey of 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol?
The InChIKey is YFHLLFZVFDYLRJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(14-16)3-4-12-5-7-13(8-6-12)17-11(2)9-15/h5-8,11,15-16H,3-4,9H2,1-2H3/b14-10+.
What are the key properties of 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol?
2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol has a molecular weight of 237.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-hydroxyiminobutyl]phenoxy]propan-1-ol is sourced from PubChem (CID 114266726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).