2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile

C13H18N2S — CID 64666313

IUPAC2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile
SMILESCCC(C#N)Sc1cccc(C(C)NC)c1
InChIInChI=1S/C13H18N2S/c1-4-12(9-14)16-13-7-5-6-11(8-13)10(2)15-3/h5-8,10,12,15H,4H2,1-3H3
InChIKeyUPEBHFWMGSEFSQ-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.36
Rot. Bonds5

About 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile

2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile (PubChem CID 64666313) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile.

Molecular Properties

Compound Name2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile
PubChem CID64666313
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile
SMILESCCC(C#N)Sc1cccc(C(C)NC)c1
InChIInChI=1S/C13H18N2S/c1-4-12(9-14)16-13-7-5-6-11(8-13)10(2)15-3/h5-8,10,12,15H,4H2,1-3H3
InChIKeyUPEBHFWMGSEFSQ-UHFFFAOYSA-N
XLogP3.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64663113
N-methyl-1-(3-propan-2-ylsulfanylphenyl)ethanamine
CID 64663343
N-methyl-1-[3-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanamine
CID 64661334
1-(3-but-3-en-2-ylsulfanylphenyl)-N-methylethanamine
CID 64665485
2,3-dimethyl-1-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 114497016
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
N-methyl-1-(3-nonylsulfanylphenyl)ethanamine
CID 64664208
2-[3-[1-(methylamino)ethyl]phenyl]sulfanyl-N-pentan-2-ylpropanamide
CID 64663351
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178
2-[3-[(1S)-1-(methylamino)ethyl]phenyl]acetonitrile
CID 130742207
1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine
CID 77055277
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile?
The IUPAC name of 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile (CID 64666313) is 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile.
What is the SMILES notation for 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile?
The canonical SMILES for 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile is CCC(C#N)Sc1cccc(C(C)NC)c1.
What is the InChIKey of 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile?
The InChIKey is UPEBHFWMGSEFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-4-12(9-14)16-13-7-5-6-11(8-13)10(2)15-3/h5-8,10,12,15H,4H2,1-3H3.
What are the key properties of 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile?
2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile has a molecular weight of 234.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile is sourced from PubChem (CID 64666313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).