1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol

C19H22N2OS — CID 111436544

IUPAC1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol
SMILESCc1ccc(C(O)CNCc2cccn2Cc2cccs2)cc1
InChIInChI=1S/C19H22N2OS/c1-15-6-8-16(9-7-15)19(22)13-20-12-17-4-2-10-21(17)14-18-5-3-11-23-18/h2-11,19-20,22H,12-14H2,1H3
InChIKeyWHDVSHAHRKLCPY-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.73
Rot. Bonds7

About 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol

1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol (PubChem CID 111436544) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol
PubChem CID111436544
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol
SMILESCc1ccc(C(O)CNCc2cccn2Cc2cccs2)cc1
InChIInChI=1S/C19H22N2OS/c1-15-6-8-16(9-7-15)19(22)13-20-12-17-4-2-10-21(17)14-18-5-3-11-23-18/h2-11,19-20,22H,12-14H2,1H3
InChIKeyWHDVSHAHRKLCPY-UHFFFAOYSA-N
XLogP3.73
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol?
The IUPAC name of 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol (CID 111436544) is 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol?
The canonical SMILES for 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol is Cc1ccc(C(O)CNCc2cccn2Cc2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol?
The InChIKey is WHDVSHAHRKLCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-15-6-8-16(9-7-15)19(22)13-20-12-17-4-2-10-21(17)14-18-5-3-11-23-18/h2-11,19-20,22H,12-14H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol?
1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol has a molecular weight of 326.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol is sourced from PubChem (CID 111436544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).