3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C19H20N2OS — CID 46996802

IUPAC3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCc1ccsc1CN(Cc1cccc(O)c1)Cc1ccccn1
InChIInChI=1S/C19H20N2OS/c1-15-8-10-23-19(15)14-21(13-17-6-2-3-9-20-17)12-16-5-4-7-18(22)11-16/h2-11,22H,12-14H2,1H3
InChIKeyPHFHPBAWVQLUJL-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.36
Rot. Bonds6

About 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 46996802) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID46996802
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCc1ccsc1CN(Cc1cccc(O)c1)Cc1ccccn1
InChIInChI=1S/C19H20N2OS/c1-15-8-10-23-19(15)14-21(13-17-6-2-3-9-20-17)12-16-5-4-7-18(22)11-16/h2-11,22H,12-14H2,1H3
InChIKeyPHFHPBAWVQLUJL-UHFFFAOYSA-N
XLogP4.36
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 46996802) is 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Cc1ccsc1CN(Cc1cccc(O)c1)Cc1ccccn1.
What is the InChIKey of 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is PHFHPBAWVQLUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-15-8-10-23-19(15)14-21(13-17-6-2-3-9-20-17)12-16-5-4-7-18(22)11-16/h2-11,22H,12-14H2,1H3.
What are the key properties of 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 324.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methylthiophen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 46996802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).