3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile

C17H17N3S — CID 62966510

IUPAC3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1ccc(C#CCN)s1
InChIInChI=1S/C17H17N3S/c1-20(12-15-5-2-4-14(10-15)11-19)13-17-8-7-16(21-17)6-3-9-18/h2,4-5,7-8,10H,9,12-13,18H2,1H3
InChIKeySVTHCTNUHGZVBO-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.56
Rot. Bonds4

About 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile

3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile (PubChem CID 62966510) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile
PubChem CID62966510
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1ccc(C#CCN)s1
InChIInChI=1S/C17H17N3S/c1-20(12-15-5-2-4-14(10-15)11-19)13-17-8-7-16(21-17)6-3-9-18/h2,4-5,7-8,10H,9,12-13,18H2,1H3
InChIKeySVTHCTNUHGZVBO-UHFFFAOYSA-N
XLogP2.56
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
CID 54942356
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile
CID 65472708
3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzonitrile
CID 61370835
3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile
CID 37421336
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
3-[[(6-hydrazinyl-2-pyridinyl)methyl-methylamino]methyl]benzonitrile
CID 79232014

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile (CID 62966510) is 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)Cc1ccc(C#CCN)s1.
What is the InChIKey of 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile?
The InChIKey is SVTHCTNUHGZVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-20(12-15-5-2-4-14(10-15)11-19)13-17-8-7-16(21-17)6-3-9-18/h2,4-5,7-8,10H,9,12-13,18H2,1H3.
What are the key properties of 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile?
3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile has a molecular weight of 295.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 62966510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).