3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline

C29H30N2O3 — CID 162671607

IUPAC3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CN[C@H](C)c1ccccc1
InChIInChI=1S/C29H30N2O3/c1-21(22-11-6-4-7-12-22)30-20-27-28(32-2)18-26(19-29(27)33-3)34-25-16-10-15-24(17-25)31-23-13-8-5-9-14-23/h4-19,21,30-31H,20H2,1-3H3/t21-/m1/s1
InChIKeyMTDCARHADBYKQC-OAQYLSRUSA-N
MW454.57 g/mol
LogP7.09
Rot. Bonds10

About 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline

3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline (PubChem CID 162671607) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline
PubChem CID162671607
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CN[C@H](C)c1ccccc1
InChIInChI=1S/C29H30N2O3/c1-21(22-11-6-4-7-12-22)30-20-27-28(32-2)18-26(19-29(27)33-3)34-25-16-10-15-24(17-25)31-23-13-8-5-9-14-23/h4-19,21,30-31H,20H2,1-3H3/t21-/m1/s1
InChIKeyMTDCARHADBYKQC-OAQYLSRUSA-N
XLogP7.09
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-3,4,5-trimethoxyaniline
CID 2531134
2,4-Bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 2856395
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
1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 71454051
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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline?
The IUPAC name of 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline (CID 162671607) is 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline.
What is the SMILES notation for 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline?
The canonical SMILES for 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline is COc1cc(Oc2cccc(Nc3ccccc3)c2)cc(OC)c1CN[C@H](C)c1ccccc1.
What is the InChIKey of 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline?
The InChIKey is MTDCARHADBYKQC-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-21(22-11-6-4-7-12-22)30-20-27-28(32-2)18-26(19-29(27)33-3)34-25-16-10-15-24(17-25)31-23-13-8-5-9-14-23/h4-19,21,30-31H,20H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline?
3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline has a molecular weight of 454.57 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-phenylaniline is sourced from PubChem (CID 162671607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).