4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde

C17H25NO2 — CID 143544429

IUPAC4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde
SMILESCCC(C)c1ccc(C=O)c(/C=C\N(C)C(C)CO)c1
InChIInChI=1S/C17H25NO2/c1-5-13(2)15-6-7-17(12-20)16(10-15)8-9-18(4)14(3)11-19/h6-10,12-14,19H,5,11H2,1-4H3/b9-8-
InChIKeyITALAQRYKNEYKE-HJWRWDBZSA-N
MW275.39 g/mol
LogP3.30
Rot. Bonds7

About 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde

4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde (PubChem CID 143544429) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde
PubChem CID143544429
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde
SMILESCCC(C)c1ccc(C=O)c(/C=C\N(C)C(C)CO)c1
InChIInChI=1S/C17H25NO2/c1-5-13(2)15-6-7-17(12-20)16(10-15)8-9-18(4)14(3)11-19/h6-10,12-14,19H,5,11H2,1-4H3/b9-8-
InChIKeyITALAQRYKNEYKE-HJWRWDBZSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde?
The IUPAC name of 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde (CID 143544429) is 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde.
What is the SMILES notation for 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde?
The canonical SMILES for 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde is CCC(C)c1ccc(C=O)c(/C=C\N(C)C(C)CO)c1.
What is the InChIKey of 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde?
The InChIKey is ITALAQRYKNEYKE-HJWRWDBZSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-13(2)15-6-7-17(12-20)16(10-15)8-9-18(4)14(3)11-19/h6-10,12-14,19H,5,11H2,1-4H3/b9-8-.
What are the key properties of 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde?
4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde has a molecular weight of 275.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-[(Z)-2-[1-hydroxypropan-2-yl(methyl)amino]ethenyl]benzaldehyde is sourced from PubChem (CID 143544429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).