4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile

C17H16N2OS — CID 65472708

IUPAC4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1ccc(C#CCN)s1
InChIInChI=1S/C17H16N2OS/c1-12-8-14(10-19)9-13(2)17(12)20-11-16-6-5-15(21-16)4-3-7-18/h5-6,8-9H,7,11,18H2,1-2H3
InChIKeyAQSHIQGULSANDY-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.13
Rot. Bonds3

About 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile

4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile (PubChem CID 65472708) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile
PubChem CID65472708
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1ccc(C#CCN)s1
InChIInChI=1S/C17H16N2OS/c1-12-8-14(10-19)9-13(2)17(12)20-11-16-6-5-15(21-16)4-3-7-18/h5-6,8-9H,7,11,18H2,1-2H3
InChIKeyAQSHIQGULSANDY-UHFFFAOYSA-N
XLogP3.13
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.13
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-[4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]phenyl]ethanol
CID 107709786
3-[[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]methyl]benzonitrile
CID 62966510
3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63036793
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile
CID 112749374
3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 66275053
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 81496197
3-[(4-cyano-2,6-dimethylphenoxy)methyl]furan-2-carbohydrazide
CID 65472904
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
CID 115649817
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile (CID 65472708) is 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCc1ccc(C#CCN)s1.
What is the InChIKey of 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile?
The InChIKey is AQSHIQGULSANDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12-8-14(10-19)9-13(2)17(12)20-11-16-6-5-15(21-16)4-3-7-18/h5-6,8-9H,7,11,18H2,1-2H3.
What are the key properties of 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile?
4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65472708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).