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

C16H18N2S — CID 61451334

IUPAC4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cc1cccs1
InChIInChI=1S/C16H18N2S/c1-13(2)18(12-16-4-3-9-19-16)11-15-7-5-14(10-17)6-8-15/h3-9,13H,11-12H2,1-2H3
InChIKeyGZODDYSZXPTPSJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.03
Rot. Bonds5

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

4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 61451334) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID61451334
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cc1cccs1
InChIInChI=1S/C16H18N2S/c1-13(2)18(12-16-4-3-9-19-16)11-15-7-5-14(10-17)6-8-15/h3-9,13H,11-12H2,1-2H3
InChIKeyGZODDYSZXPTPSJ-UHFFFAOYSA-N
XLogP4.03
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 106788108
2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 86866924
4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile
CID 51110960
N-[[3-(aminomethyl)phenyl]methyl]-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61453411
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
4-[[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl-propan-2-ylamino]methyl]benzonitrile
CID 86869612
1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 47172039
3-(4-cyanophenyl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 31840668
4-cyano-N-ethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 30171718
N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-N-(thiophen-2-ylmethyl)propan-2-amine
CID 107556485
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106699173
(2S)-1-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932766

Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile (CID 61451334) is 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile is CC(C)N(Cc1ccc(C#N)cc1)Cc1cccs1.
What is the InChIKey of 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is GZODDYSZXPTPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-13(2)18(12-16-4-3-9-19-16)11-15-7-5-14(10-17)6-8-15/h3-9,13H,11-12H2,1-2H3.
What are the key properties of 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 270.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 61451334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).