2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde

C21H20ClNO2 — CID 23291749

IUPAC2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde
SMILESNCCc1cccc(Cl)c1.O=Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H10O2.C8H10ClN/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;9-8-3-1-2-7(6-8)4-5-10/h1-10H;1-3,6H,4-5,10H2
InChIKeyGGWQKJSIOGMNPS-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.13
Rot. Bonds5

About 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde

2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde (PubChem CID 23291749) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde.

Molecular Properties

Compound Name2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde
PubChem CID23291749
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde
SMILESNCCc1cccc(Cl)c1.O=Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C13H10O2.C8H10ClN/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;9-8-3-1-2-7(6-8)4-5-10/h1-10H;1-3,6H,4-5,10H2
InChIKeyGGWQKJSIOGMNPS-UHFFFAOYSA-N
XLogP5.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.13
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 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde?
The IUPAC name of 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde (CID 23291749) is 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde.
What is the SMILES notation for 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde?
The canonical SMILES for 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde is NCCc1cccc(Cl)c1.O=Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde?
The InChIKey is GGWQKJSIOGMNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C8H10ClN/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;9-8-3-1-2-7(6-8)4-5-10/h1-10H;1-3,6H,4-5,10H2.
What are the key properties of 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde?
2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde has a molecular weight of 353.85 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)ethanamine;4-phenoxybenzaldehyde is sourced from PubChem (CID 23291749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).