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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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).