3-(2-phenylethoxymethyl)aniline

C15H17NO — CID 28995697

IUPAC3-(2-phenylethoxymethyl)aniline
SMILESNc1cccc(COCCc2ccccc2)c1
InChIInChI=1S/C15H17NO/c16-15-8-4-7-14(11-15)12-17-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12,16H2
InChIKeyZEYCXHQIDKKZBW-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.03
Rot. Bonds5

About 3-(2-phenylethoxymethyl)aniline

3-(2-phenylethoxymethyl)aniline (PubChem CID 28995697) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(2-phenylethoxymethyl)aniline.

Molecular Properties

Compound Name3-(2-phenylethoxymethyl)aniline
PubChem CID28995697
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-(2-phenylethoxymethyl)aniline
SMILESNc1cccc(COCCc2ccccc2)c1
InChIInChI=1S/C15H17NO/c16-15-8-4-7-14(11-15)12-17-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12,16H2
InChIKeyZEYCXHQIDKKZBW-UHFFFAOYSA-N
XLogP3.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxymethyl)aniline?
The IUPAC name of 3-(2-phenylethoxymethyl)aniline (CID 28995697) is 3-(2-phenylethoxymethyl)aniline.
What is the SMILES notation for 3-(2-phenylethoxymethyl)aniline?
The canonical SMILES for 3-(2-phenylethoxymethyl)aniline is Nc1cccc(COCCc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylethoxymethyl)aniline?
The InChIKey is ZEYCXHQIDKKZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c16-15-8-4-7-14(11-15)12-17-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12,16H2.
What are the key properties of 3-(2-phenylethoxymethyl)aniline?
3-(2-phenylethoxymethyl)aniline has a molecular weight of 227.31 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxymethyl)aniline is sourced from PubChem (CID 28995697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).