5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile

C12H18N2OS — CID 79552930

IUPAC5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
SMILESCOCC(NCc1cc(C#N)cs1)C(C)C
InChIInChI=1S/C12H18N2OS/c1-9(2)12(7-15-3)14-6-11-4-10(5-13)8-16-11/h4,8-9,12,14H,6-7H2,1-3H3
InChIKeyZKVPKPGQHYCCSR-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.38
Rot. Bonds6

About 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile

5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 79552930) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
PubChem CID79552930
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
SMILESCOCC(NCc1cc(C#N)cs1)C(C)C
InChIInChI=1S/C12H18N2OS/c1-9(2)12(7-15-3)14-6-11-4-10(5-13)8-16-11/h4,8-9,12,14H,6-7H2,1-3H3
InChIKeyZKVPKPGQHYCCSR-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
CID 79614141
5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
CID 79614341
5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
CID 79553786
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
5-[(1-cyclobutylethylamino)methyl]thiophene-3-carbonitrile
CID 115768375
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81376652
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
CID 79544750
N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271033
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81380013
5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile (CID 79552930) is 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile is COCC(NCc1cc(C#N)cs1)C(C)C.
What is the InChIKey of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is ZKVPKPGQHYCCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(2)12(7-15-3)14-6-11-4-10(5-13)8-16-11/h4,8-9,12,14H,6-7H2,1-3H3.
What are the key properties of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile?
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 238.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79552930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).