5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile

C12H18N2OS — CID 115869663

IUPAC5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile
SMILESCOCCC(C)NC(C)c1ccc(C#N)s1
InChIInChI=1S/C12H18N2OS/c1-9(6-7-15-3)14-10(2)12-5-4-11(8-13)16-12/h4-5,9-10,14H,6-7H2,1-3H3
InChIKeyDGJIUXGZGBWJMN-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.70
Rot. Bonds6

About 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile

5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile (PubChem CID 115869663) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile
PubChem CID115869663
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile
SMILESCOCCC(C)NC(C)c1ccc(C#N)s1
InChIInChI=1S/C12H18N2OS/c1-9(6-7-15-3)14-10(2)12-5-4-11(8-13)16-12/h4-5,9-10,14H,6-7H2,1-3H3
InChIKeyDGJIUXGZGBWJMN-UHFFFAOYSA-N
XLogP2.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]thiophene-2-carbonitrile
CID 115903739
4-methoxy-N-[(1S)-1-thiophen-2-ylethyl]butan-2-amine
CID 81398885
5-[1-(2-methylpropylamino)ethyl]thiophene-2-carbonitrile
CID 115869616
5-[1-(2-hydroxyethylamino)ethyl]thiophene-2-carbonitrile
CID 115905377
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methoxypropan-2-amine
CID 43438937
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-methoxybutan-2-amine
CID 81356589
5-[1-[(1-methylcyclobutyl)amino]ethyl]thiophene-2-carbonitrile
CID 115929677
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-2-amine
CID 81375675
4-methoxy-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
CID 115722580
methyl 3-(5-cyanothiophen-2-yl)-2,3-dihydroxypropanoate
CID 171865412
3-[1-(5-bromothiophen-2-yl)ethylamino]butan-1-ol
CID 81338565
N-[1-(5-chlorothiophen-2-yl)ethyl]pentan-2-amine
CID 43438933

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile (CID 115869663) is 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile is COCCC(C)NC(C)c1ccc(C#N)s1.
What is the InChIKey of 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile?
The InChIKey is DGJIUXGZGBWJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(6-7-15-3)14-10(2)12-5-4-11(8-13)16-12/h4-5,9-10,14H,6-7H2,1-3H3.
What are the key properties of 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile?
5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile has a molecular weight of 238.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxybutan-2-ylamino)ethyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115869663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).