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

C17H16N2OS — CID 62982088

IUPAC4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
SMILESCN(Cc1cc(C#CCCO)cs1)c1ccc(C#N)cc1
InChIInChI=1S/C17H16N2OS/c1-19(16-7-5-14(11-18)6-8-16)12-17-10-15(13-21-17)4-2-3-9-20/h5-8,10,13,20H,3,9,12H2,1H3
InChIKeyPIKUVVIZXIMVNA-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.99
Rot. Bonds4

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

4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile (PubChem CID 62982088) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
PubChem CID62982088
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
SMILESCN(Cc1cc(C#CCCO)cs1)c1ccc(C#N)cc1
InChIInChI=1S/C17H16N2OS/c1-19(16-7-5-14(11-18)6-8-16)12-17-10-15(13-21-17)4-2-3-9-20/h5-8,10,13,20H,3,9,12H2,1H3
InChIKeyPIKUVVIZXIMVNA-UHFFFAOYSA-N
XLogP2.99
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.99
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

4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
CID 62981036
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
CID 63223914
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 112663914
2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
CID 102636228
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349
4-[5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 105416371
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylthiadiazole-4-carboxamide
CID 65216559
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 66057230
4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile
CID 79214308

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile?
The IUPAC name of 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile (CID 62982088) is 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile?
The canonical SMILES for 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile is CN(Cc1cc(C#CCCO)cs1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile?
The InChIKey is PIKUVVIZXIMVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-19(16-7-5-14(11-18)6-8-16)12-17-10-15(13-21-17)4-2-3-9-20/h5-8,10,13,20H,3,9,12H2,1H3.
What are the key properties of 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile?
4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile has a molecular weight of 296.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile is sourced from PubChem (CID 62982088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).