4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde

C16H16BrNO — CID 63536652

IUPAC4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde
SMILESCCN(c1ccc(C)cc1)c1cc(Br)ccc1C=O
InChIInChI=1S/C16H16BrNO/c1-3-18(15-8-4-12(2)5-9-15)16-10-14(17)7-6-13(16)11-19/h4-11H,3H2,1-2H3
InChIKeyAHTATYDRCQWBHY-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.73
Rot. Bonds4

About 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde

4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde (PubChem CID 63536652) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde
PubChem CID63536652
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde
SMILESCCN(c1ccc(C)cc1)c1cc(Br)ccc1C=O
InChIInChI=1S/C16H16BrNO/c1-3-18(15-8-4-12(2)5-9-15)16-10-14(17)7-6-13(16)11-19/h4-11H,3H2,1-2H3
InChIKeyAHTATYDRCQWBHY-UHFFFAOYSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde?
The IUPAC name of 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde (CID 63536652) is 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde.
What is the SMILES notation for 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde?
The canonical SMILES for 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde is CCN(c1ccc(C)cc1)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde?
The InChIKey is AHTATYDRCQWBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-3-18(15-8-4-12(2)5-9-15)16-10-14(17)7-6-13(16)11-19/h4-11H,3H2,1-2H3.
What are the key properties of 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde?
4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde has a molecular weight of 318.21 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde is sourced from PubChem (CID 63536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).