3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile

C16H19N3OS — CID 103432138

IUPAC3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
SMILESCc1cccc(CNc2sc(C#N)c(N)c2OC(C)C)c1
InChIInChI=1S/C16H19N3OS/c1-10(2)20-15-14(18)13(8-17)21-16(15)19-9-12-6-4-5-11(3)7-12/h4-7,10,19H,9,18H2,1-3H3
InChIKeyGXESUQOFWDJYRG-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.91
Rot. Bonds5

About 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile

3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile (PubChem CID 103432138) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
PubChem CID103432138
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
SMILESCc1cccc(CNc2sc(C#N)c(N)c2OC(C)C)c1
InChIInChI=1S/C16H19N3OS/c1-10(2)20-15-14(18)13(8-17)21-16(15)19-9-12-6-4-5-11(3)7-12/h4-7,10,19H,9,18H2,1-3H3
InChIKeyGXESUQOFWDJYRG-UHFFFAOYSA-N
XLogP3.91
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile
CID 103432129
3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103425991
3-amino-5-[(3-methoxyphenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103431171
3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508793
1-[3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophen-2-yl]ethanone
CID 103432141
N-[(3-methylphenyl)methyl]-2-propan-2-yloxyaniline
CID 43739167
N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline
CID 83961533
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592243
3-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 106029516
3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508232
3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103509190
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile (CID 103432138) is 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile is Cc1cccc(CNc2sc(C#N)c(N)c2OC(C)C)c1.
What is the InChIKey of 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile?
The InChIKey is GXESUQOFWDJYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10(2)20-15-14(18)13(8-17)21-16(15)19-9-12-6-4-5-11(3)7-12/h4-7,10,19H,9,18H2,1-3H3.
What are the key properties of 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile?
3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile has a molecular weight of 301.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile is sourced from PubChem (CID 103432138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).