1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C16H25ClN2O2 — CID 45262616

IUPAC1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)C.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13(2)17-11-16(19)12-20-18-14(3)9-10-15-7-5-4-6-8-15;/h4-10,13,16-17,19H,11-12H2,1-3H3;1H/b10-9+,18-14+;
InChIKeyVSFUNJBJSGSSLA-FUUKXENFSA-N
MW312.84 g/mol
LogP2.87
Rot. Bonds8

About 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 45262616) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID45262616
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)C.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13(2)17-11-16(19)12-20-18-14(3)9-10-15-7-5-4-6-8-15;/h4-10,13,16-17,19H,11-12H2,1-3H3;1H/b10-9+,18-14+;
InChIKeyVSFUNJBJSGSSLA-FUUKXENFSA-N
XLogP2.87
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 45262616) is 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride is CC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)C.Cl.
What is the InChIKey of 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is VSFUNJBJSGSSLA-FUUKXENFSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-13(2)17-11-16(19)12-20-18-14(3)9-10-15-7-5-4-6-8-15;/h4-10,13,16-17,19H,11-12H2,1-3H3;1H/b10-9+,18-14+;.
What are the key properties of 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 45262616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).