5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile

C16H18N2O2S — CID 111467213

IUPAC5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCC(C)(O)c2ccsc2)cc1C#N
InChIInChI=1S/C16H18N2O2S/c1-16(19,14-5-6-21-10-14)11-18-9-12-3-4-15(20-2)13(7-12)8-17/h3-7,10,18-19H,9,11H2,1-2H3
InChIKeyXLBDRYIMADDACK-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.63
Rot. Bonds6

About 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile

5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 111467213) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID111467213
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCC(C)(O)c2ccsc2)cc1C#N
InChIInChI=1S/C16H18N2O2S/c1-16(19,14-5-6-21-10-14)11-18-9-12-3-4-15(20-2)13(7-12)8-17/h3-7,10,18-19H,9,11H2,1-2H3
InChIKeyXLBDRYIMADDACK-UHFFFAOYSA-N
XLogP2.63
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
1-[(5-bromothiophen-3-yl)methylamino]-2-thiophen-3-ylpropan-2-ol
CID 111449551
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
CID 115653368
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162
3-[(3-cyano-4-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65341239

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile (CID 111467213) is 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile is COc1ccc(CNCC(C)(O)c2ccsc2)cc1C#N.
What is the InChIKey of 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is XLBDRYIMADDACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-16(19,14-5-6-21-10-14)11-18-9-12-3-4-15(20-2)13(7-12)8-17/h3-7,10,18-19H,9,11H2,1-2H3.
What are the key properties of 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile?
5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 302.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 111467213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).