5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile

C17H20N2S — CID 79544750

IUPAC5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
SMILESCC(C)CC(NCc1cc(C#N)cs1)c1ccccc1
InChIInChI=1S/C17H20N2S/c1-13(2)8-17(15-6-4-3-5-7-15)19-11-16-9-14(10-18)12-20-16/h3-7,9,12-13,17,19H,8,11H2,1-2H3
InChIKeyVFGDHKSSPDFGQM-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.50
Rot. Bonds6

About 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile

5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 79544750) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
PubChem CID79544750
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
SMILESCC(C)CC(NCc1cc(C#N)cs1)c1ccccc1
InChIInChI=1S/C17H20N2S/c1-13(2)8-17(15-6-4-3-5-7-15)19-11-16-9-14(10-18)12-20-16/h3-7,9,12-13,17,19H,8,11H2,1-2H3
InChIKeyVFGDHKSSPDFGQM-UHFFFAOYSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082
5-[(1-phenylbutylamino)methyl]thiophene-3-carbonitrile
CID 79545043
5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
CID 79614341
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81380013
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81376652
5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419
5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
CID 79614141
5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79553149
N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 43232185
5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
CID 79605584
5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile
CID 79613805
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552930

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile (CID 79544750) is 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile is CC(C)CC(NCc1cc(C#N)cs1)c1ccccc1.
What is the InChIKey of 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is VFGDHKSSPDFGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-13(2)8-17(15-6-4-3-5-7-15)19-11-16-9-14(10-18)12-20-16/h3-7,9,12-13,17,19H,8,11H2,1-2H3.
What are the key properties of 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile?
5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 284.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79544750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).