2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile

C17H20N2OS — CID 106788108

IUPAC2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
SMILESCOc1cc(CN(Cc2cccs2)C(C)C)ccc1C#N
InChIInChI=1S/C17H20N2OS/c1-13(2)19(12-16-5-4-8-21-16)11-14-6-7-15(10-18)17(9-14)20-3/h4-9,13H,11-12H2,1-3H3
InChIKeyCPLZXPRQGNDUGK-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.04
Rot. Bonds6

About 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile

2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 106788108) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID106788108
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
SMILESCOc1cc(CN(Cc2cccs2)C(C)C)ccc1C#N
InChIInChI=1S/C17H20N2OS/c1-13(2)19(12-16-5-4-8-21-16)11-14-6-7-15(10-18)17(9-14)20-3/h4-9,13H,11-12H2,1-3H3
InChIKeyCPLZXPRQGNDUGK-UHFFFAOYSA-N
XLogP4.04
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 106788163
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzonitrile
CID 65343975
4-methoxy-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 81306221
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
N-[[3-(aminomethyl)phenyl]methyl]-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61453411
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
3-cyano-4-ethoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 171134147
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061
4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788068
4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
CID 106787943
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile (CID 106788108) is 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile is COc1cc(CN(Cc2cccs2)C(C)C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is CPLZXPRQGNDUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13(2)19(12-16-5-4-8-21-16)11-14-6-7-15(10-18)17(9-14)20-3/h4-9,13H,11-12H2,1-3H3.
What are the key properties of 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 300.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106788108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).