3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile

C16H18N2O2S — CID 103566510

IUPAC3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile
SMILESCCC(N)C(Oc1cc(C#N)cc(OC)c1)c1cccs1
InChIInChI=1S/C16H18N2O2S/c1-3-14(18)16(15-5-4-6-21-15)20-13-8-11(10-17)7-12(9-13)19-2/h4-9,14,16H,3,18H2,1-2H3
InChIKeyVRVUIHMQAXYTHS-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.49
Rot. Bonds6

About 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile

3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile (PubChem CID 103566510) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile
PubChem CID103566510
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile
SMILESCCC(N)C(Oc1cc(C#N)cc(OC)c1)c1cccs1
InChIInChI=1S/C16H18N2O2S/c1-3-14(18)16(15-5-4-6-21-15)20-13-8-11(10-17)7-12(9-13)19-2/h4-9,14,16H,3,18H2,1-2H3
InChIKeyVRVUIHMQAXYTHS-UHFFFAOYSA-N
XLogP3.49
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-amino-1-thiophen-2-ylpropoxy)-5-methoxybenzonitrile
CID 103566523
1-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 55021117
1-(4-bromo-3-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 83134104
1-(4-bromo-2-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 115401622
3-(2-amino-1-pyridin-2-ylpropoxy)-5-methoxybenzonitrile
CID 103566567
1-(2-chloro-4-methylphenoxy)-1-thiophen-2-ylbutan-2-amine
CID 62669704
1-(4-bromo-2,5-dichlorophenoxy)-1-thiophen-2-ylbutan-2-amine
CID 107655935
1-(2-chloro-4-fluorophenoxy)-1-thiophen-2-ylbutan-2-amine
CID 55020981
1-hexoxy-1-thiophen-2-ylbutan-2-amine
CID 55021024
3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile
CID 103566569
3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile
CID 103567459
1-[(3-bromophenyl)methoxy]-1-thiophen-2-ylbutan-2-amine
CID 82827669

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile (CID 103566510) is 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile is CCC(N)C(Oc1cc(C#N)cc(OC)c1)c1cccs1.
What is the InChIKey of 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile?
The InChIKey is VRVUIHMQAXYTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-14(18)16(15-5-4-6-21-15)20-13-8-11(10-17)7-12(9-13)19-2/h4-9,14,16H,3,18H2,1-2H3.
What are the key properties of 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile?
3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile has a molecular weight of 302.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-thiophen-2-ylbutoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103566510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).