3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile

C16H18N2S — CID 106011074

IUPAC3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile
SMILESCCc1ccc(CNCC(C#N)c2ccccc2)s1
InChIInChI=1S/C16H18N2S/c1-2-15-8-9-16(19-15)12-18-11-14(10-17)13-6-4-3-5-7-13/h3-9,14,18H,2,11-12H2,1H3
InChIKeyJLFDQCQOGUHNOJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.71
Rot. Bonds6

About 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile

3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile (PubChem CID 106011074) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile
PubChem CID106011074
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile
SMILESCCc1ccc(CNCC(C#N)c2ccccc2)s1
InChIInChI=1S/C16H18N2S/c1-2-15-8-9-16(19-15)12-18-11-14(10-17)13-6-4-3-5-7-13/h3-9,14,18H,2,11-12H2,1H3
InChIKeyJLFDQCQOGUHNOJ-UHFFFAOYSA-N
XLogP3.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-phenylpropanenitrile
CID 106372447
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
N-[(5-ethylthiophen-2-yl)methyl]-1-phenylpropan-1-amine
CID 62305737
ethane;2-phenylbutanenitrile
CID 91343198
3-[[2-(methoxymethyl)phenyl]methylamino]-2-phenylpropanenitrile
CID 64536413
2-benzhydryl-5-ethylthiophene
CID 177490577
3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
CID 64535404
3-[(3-fluorophenyl)methylamino]-2-phenylpropanenitrile
CID 64537208
N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
CID 64537210
2-ethyl-N-[(5-ethylthiophen-2-yl)methyl]-1-phenylbutan-1-amine
CID 63445722
(5-ethylthiophen-2-yl)methylcyanamide
CID 106011012
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile?
The IUPAC name of 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile (CID 106011074) is 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile is CCc1ccc(CNCC(C#N)c2ccccc2)s1.
What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile?
The InChIKey is JLFDQCQOGUHNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-2-15-8-9-16(19-15)12-18-11-14(10-17)13-6-4-3-5-7-13/h3-9,14,18H,2,11-12H2,1H3.
What are the key properties of 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile?
3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile has a molecular weight of 270.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile is sourced from PubChem (CID 106011074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).