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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Related Compounds

US9205085, Msx-205
CID 23656764
N-(4-Methoxybenzyl)-3,5-trimethoxyaniline
CID 364712
3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride
CID 45265212
N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine
CID 45488599
1-benzyl-N-(3,5-dimethoxyphenyl)piperidin-4-amine
CID 53321699
2-amino-N-[5-methoxy-2-[1-(5-methoxy-2,2-dimethylchromen-8-yl)ethenyl]phenyl]acetamide
CID 147661038
3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
CID 162643553
4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
CID 162670153
3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline
CID 162675423
N-[5-methoxy-2-[1-(5-methoxy-2,2-dimethylchromen-8-yl)ethenyl]phenyl]-2-(methylamino)acetamide
CID 168284354
(3R)-10-(3,5-dimethoxyphenyl)-1,16-bis[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-7-[2-(2-phenoxyphenyl)ethyl]-13-(3-propan-2-yloxypropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 168286869
2-(ethylamino)-N-[5-methoxy-2-[1-(5-methoxy-2,2-dimethylchromen-8-yl)ethenyl]phenyl]acetamide
CID 168291041

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).