4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile

C16H15N3S — CID 62981036

IUPAC4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
SMILESCN(Cc1cc(C#CCN)cs1)c1ccc(C#N)cc1
InChIInChI=1S/C16H15N3S/c1-19(15-6-4-13(10-18)5-7-15)11-16-9-14(12-20-16)3-2-8-17/h4-7,9,12H,8,11,17H2,1H3
InChIKeyMKEQTLUYCIIRGI-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.57
Rot. Bonds3

About 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile

4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile (PubChem CID 62981036) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
PubChem CID62981036
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
SMILESCN(Cc1cc(C#CCN)cs1)c1ccc(C#N)cc1
InChIInChI=1S/C16H15N3S/c1-19(15-6-4-13(10-18)5-7-15)11-16-9-14(12-20-16)3-2-8-17/h4-7,9,12H,8,11,17H2,1H3
InChIKeyMKEQTLUYCIIRGI-UHFFFAOYSA-N
XLogP2.57
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.57
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

2-Fluoro-6-[(2-thienylmethyl)amino]benzonitrile
CID 566162
N,N-diethyl-4-{[(2-thienylmethyl)amino]methyl}aniline hydrochloride
CID 2976089
3-Anilino-2-(3-thienyl)acrylonitrile
CID 2766384
2-(3-Thienyl)-3-(4-toluidino)acrylonitrile
CID 2766392
3-(3,4-Dimethylanilino)-2-(3-thienyl)acrylonitrile
CID 2766393
4-methyl-N-[[5-[(4-methylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155540663
2-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N-methylaniline
CID 10061927
4-methyl-N-[(thiophen-2-yl)methyl]aniline
CID 914053
4-ethyl-N-[[4-[(4-ethylanilino)methyl]thiophen-3-yl]methyl]aniline
CID 155512840
4-methyl-N-[[4-[(4-methylanilino)methyl]thiophen-3-yl]methyl]aniline
CID 155561517
4-ethyl-N-[[5-[(4-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155564197
Phenylamino-thiophen-3-YL-acetonitrile
CID 2771791

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile?
The IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile (CID 62981036) is 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile?
The canonical SMILES for 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile is CN(Cc1cc(C#CCN)cs1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile?
The InChIKey is MKEQTLUYCIIRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-19(15-6-4-13(10-18)5-7-15)11-16-9-14(12-20-16)3-2-8-17/h4-7,9,12H,8,11,17H2,1H3.
What are the key properties of 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile?
4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile has a molecular weight of 281.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile is sourced from PubChem (CID 62981036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).