3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile

C26H28N2O2 — CID 167570831

IUPAC3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile
SMILESCc1ccc(OCC(O)CN(Cc2cccc(C#N)c2)Cc2ccccc2C)cc1
InChIInChI=1S/C26H28N2O2/c1-20-10-12-26(13-11-20)30-19-25(29)18-28(17-24-9-4-3-6-21(24)2)16-23-8-5-7-22(14-23)15-27/h3-14,25,29H,16-19H2,1-2H3
InChIKeyWKOWQRCVGANVMN-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.62
Rot. Bonds9

About 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile

3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile (PubChem CID 167570831) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile
PubChem CID167570831
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile
SMILESCc1ccc(OCC(O)CN(Cc2cccc(C#N)c2)Cc2ccccc2C)cc1
InChIInChI=1S/C26H28N2O2/c1-20-10-12-26(13-11-20)30-19-25(29)18-28(17-24-9-4-3-6-21(24)2)16-23-8-5-7-22(14-23)15-27/h3-14,25,29H,16-19H2,1-2H3
InChIKeyWKOWQRCVGANVMN-UHFFFAOYSA-N
XLogP4.62
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzamide
CID 167570832
1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717323
(2R)-1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93162759
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
1-[1H-indol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;1-(4-methylphenoxy)-3-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]propan-2-ol;1-(4-methylphenoxy)-3-[(2-methylphenyl)methyl-(pyridin-4-ylmethyl)amino]propan-2-ol;1-(4-methylphenoxy)-3-[(2-methylphenyl)methyl-(quinolin-6-ylmethyl)amino]propan-2-ol
CID 167566927
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
CID 60721678
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 86931329

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile (CID 167570831) is 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile is Cc1ccc(OCC(O)CN(Cc2cccc(C#N)c2)Cc2ccccc2C)cc1.
What is the InChIKey of 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is WKOWQRCVGANVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-20-10-12-26(13-11-20)30-19-25(29)18-28(17-24-9-4-3-6-21(24)2)16-23-8-5-7-22(14-23)15-27/h3-14,25,29H,16-19H2,1-2H3.
What are the key properties of 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile?
3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 400.52 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-hydroxy-3-(4-methylphenoxy)propyl]-[(2-methylphenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 167570831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).