2-[4-(2-aminoethyl)phenyl]acetaldehyde

C10H13NO — CID 54152839

IUPAC2-[4-(2-aminoethyl)phenyl]acetaldehyde
SMILESNCCc1ccc(CC=O)cc1
InChIInChI=1S/C10H13NO/c11-7-5-9-1-3-10(4-2-9)6-8-12/h1-4,8H,5-7,11H2
InChIKeyQJUWFIWFNNIFOT-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.93
Rot. Bonds4

About 2-[4-(2-aminoethyl)phenyl]acetaldehyde

2-[4-(2-aminoethyl)phenyl]acetaldehyde (PubChem CID 54152839) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)phenyl]acetaldehyde
PubChem CID54152839
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-[4-(2-aminoethyl)phenyl]acetaldehyde
SMILESNCCc1ccc(CC=O)cc1
InChIInChI=1S/C10H13NO/c11-7-5-9-1-3-10(4-2-9)6-8-12/h1-4,8H,5-7,11H2
InChIKeyQJUWFIWFNNIFOT-UHFFFAOYSA-N
XLogP0.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 2-[4-(2-aminoethyl)phenyl]acetaldehyde?
The IUPAC name of 2-[4-(2-aminoethyl)phenyl]acetaldehyde (CID 54152839) is 2-[4-(2-aminoethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(2-aminoethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[4-(2-aminoethyl)phenyl]acetaldehyde is NCCc1ccc(CC=O)cc1.
What is the InChIKey of 2-[4-(2-aminoethyl)phenyl]acetaldehyde?
The InChIKey is QJUWFIWFNNIFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c11-7-5-9-1-3-10(4-2-9)6-8-12/h1-4,8H,5-7,11H2.
What are the key properties of 2-[4-(2-aminoethyl)phenyl]acetaldehyde?
2-[4-(2-aminoethyl)phenyl]acetaldehyde has a molecular weight of 163.22 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)phenyl]acetaldehyde is sourced from PubChem (CID 54152839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).