4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile

C15H15ClN2OS — CID 60669901

IUPAC4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile
SMILESCN(CCOc1ccc(C#N)cc1)Cc1ccc(Cl)s1
InChIInChI=1S/C15H15ClN2OS/c1-18(11-14-6-7-15(16)20-14)8-9-19-13-4-2-12(10-17)3-5-13/h2-7H,8-9,11H2,1H3
InChIKeyABGJYOADEFVCNH-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.78
Rot. Bonds6

About 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile

4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile (PubChem CID 60669901) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile
PubChem CID60669901
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile
SMILESCN(CCOc1ccc(C#N)cc1)Cc1ccc(Cl)s1
InChIInChI=1S/C15H15ClN2OS/c1-18(11-14-6-7-15(16)20-14)8-9-19-13-4-2-12(10-17)3-5-13/h2-7H,8-9,11H2,1H3
InChIKeyABGJYOADEFVCNH-UHFFFAOYSA-N
XLogP3.78
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile
CID 61438180
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 9107496
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide
CID 8005575
2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]ethanamine
CID 79478506
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile
CID 106709895
2-[2-(4-cyanophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60696515
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
CID 62053237
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile
CID 117038458
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
4-[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]ethoxy]benzonitrile
CID 105414678
[(5-chlorothiophen-2-yl)methyl-methylamino]methyl-trifluoroboranuide
CID 63705419

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile (CID 60669901) is 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile is CN(CCOc1ccc(C#N)cc1)Cc1ccc(Cl)s1.
What is the InChIKey of 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile?
The InChIKey is ABGJYOADEFVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-18(11-14-6-7-15(16)20-14)8-9-19-13-4-2-12(10-17)3-5-13/h2-7H,8-9,11H2,1H3.
What are the key properties of 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile?
4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile has a molecular weight of 306.82 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile is sourced from PubChem (CID 60669901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).