2-(4-aminophenyl)-2-chloroacetaldehyde

C8H8ClNO — CID 118438149

IUPAC2-(4-aminophenyl)-2-chloroacetaldehyde
SMILESNc1ccc(C(Cl)C=O)cc1
InChIInChI=1S/C8H8ClNO/c9-8(5-11)6-1-3-7(10)4-2-6/h1-5,8H,10H2
InChIKeyYUUKZSACPWZSDU-UHFFFAOYSA-N
MW169.61 g/mol
LogP1.75
Rot. Bonds2

About 2-(4-aminophenyl)-2-chloroacetaldehyde

2-(4-aminophenyl)-2-chloroacetaldehyde (PubChem CID 118438149) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-chloroacetaldehyde.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-chloroacetaldehyde
PubChem CID118438149
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name2-(4-aminophenyl)-2-chloroacetaldehyde
SMILESNc1ccc(C(Cl)C=O)cc1
InChIInChI=1S/C8H8ClNO/c9-8(5-11)6-1-3-7(10)4-2-6/h1-5,8H,10H2
InChIKeyYUUKZSACPWZSDU-UHFFFAOYSA-N
XLogP1.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2-chloroacetaldehyde?
The IUPAC name of 2-(4-aminophenyl)-2-chloroacetaldehyde (CID 118438149) is 2-(4-aminophenyl)-2-chloroacetaldehyde.
What is the SMILES notation for 2-(4-aminophenyl)-2-chloroacetaldehyde?
The canonical SMILES for 2-(4-aminophenyl)-2-chloroacetaldehyde is Nc1ccc(C(Cl)C=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-2-chloroacetaldehyde?
The InChIKey is YUUKZSACPWZSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c9-8(5-11)6-1-3-7(10)4-2-6/h1-5,8H,10H2.
What are the key properties of 2-(4-aminophenyl)-2-chloroacetaldehyde?
2-(4-aminophenyl)-2-chloroacetaldehyde has a molecular weight of 169.61 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-chloroacetaldehyde is sourced from PubChem (CID 118438149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).