5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile

C13H20N2S — CID 115675332

IUPAC5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
SMILESCCCCCC(C)NCc1ccc(C#N)s1
InChIInChI=1S/C13H20N2S/c1-3-4-5-6-11(2)15-10-13-8-7-12(9-14)16-13/h7-8,11,15H,3-6,10H2,1-2H3
InChIKeyGARWOEWAZKKFFR-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.68
Rot. Bonds7

About 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile

5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115675332) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
PubChem CID115675332
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
SMILESCCCCCC(C)NCc1ccc(C#N)s1
InChIInChI=1S/C13H20N2S/c1-3-4-5-6-11(2)15-10-13-8-7-12(9-14)16-13/h7-8,11,15H,3-6,10H2,1-2H3
InChIKeyGARWOEWAZKKFFR-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1-cyanopropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 104586907
N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine
CID 43399889
5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675962
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[(1-cyclopropylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675866
5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103247320
5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675860
N-[(5-phenylthiophen-2-yl)methyl]octan-2-amine
CID 43223060
5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 113250050
5-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 115675608
5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675695
5-[(1-hydroxybutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675340

Frequently Asked Questions

What is the IUPAC name of 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile (CID 115675332) is 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile is CCCCCC(C)NCc1ccc(C#N)s1.
What is the InChIKey of 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is GARWOEWAZKKFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-3-4-5-6-11(2)15-10-13-8-7-12(9-14)16-13/h7-8,11,15H,3-6,10H2,1-2H3.
What are the key properties of 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile?
5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 236.38 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).