3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline

C28H28N2O3 — CID 162663031

IUPAC3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline
SMILESCOc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCc1ccccc1
InChIInChI=1S/C28H28N2O3/c1-31-27-17-25(18-28(32-2)26(27)20-29-19-21-10-5-3-6-11-21)33-24-15-9-14-23(16-24)30-22-12-7-4-8-13-22/h3-18,29-30H,19-20H2,1-2H3
InChIKeyBMLJWEXRSKABQS-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.53
Rot. Bonds10

About 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline

3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline (PubChem CID 162663031) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline
PubChem CID162663031
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline
SMILESCOc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCc1ccccc1
InChIInChI=1S/C28H28N2O3/c1-31-27-17-25(18-28(32-2)26(27)20-29-19-21-10-5-3-6-11-21)33-24-15-9-14-23(16-24)30-22-12-7-4-8-13-22/h3-18,29-30H,19-20H2,1-2H3
InChIKeyBMLJWEXRSKABQS-UHFFFAOYSA-N
XLogP6.53
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline?
The IUPAC name of 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline (CID 162663031) is 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline.
What is the SMILES notation for 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline?
The canonical SMILES for 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline is COc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CNCc1ccccc1.
What is the InChIKey of 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline?
The InChIKey is BMLJWEXRSKABQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-31-27-17-25(18-28(32-2)26(27)20-29-19-21-10-5-3-6-11-21)33-24-15-9-14-23(16-24)30-22-12-7-4-8-13-22/h3-18,29-30H,19-20H2,1-2H3.
What are the key properties of 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline?
3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline has a molecular weight of 440.54 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(benzylamino)methyl]-3,5-dimethoxyphenoxy]-N-phenylaniline is sourced from PubChem (CID 162663031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).