2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile

C12H16N2S — CID 64663113

IUPAC2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
SMILESCCC(C#N)Sc1cccc(C(C)N)c1
InChIInChI=1S/C12H16N2S/c1-3-11(8-13)15-12-6-4-5-10(7-12)9(2)14/h4-7,9,11H,3,14H2,1-2H3
InChIKeyLAVFXJLZVSFXMN-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.10
Rot. Bonds4

About 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile

2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile (PubChem CID 64663113) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
PubChem CID64663113
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
SMILESCCC(C#N)Sc1cccc(C(C)N)c1
InChIInChI=1S/C12H16N2S/c1-3-11(8-13)15-12-6-4-5-10(7-12)9(2)14/h4-7,9,11H,3,14H2,1-2H3
InChIKeyLAVFXJLZVSFXMN-UHFFFAOYSA-N
XLogP3.10
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile
CID 64666313
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-(2-methylpropyl)propanamide
CID 64663321
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate
CID 64662519
1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
CID 64663148
1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64777752
1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
CID 64663316
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylacetamide
CID 64662744
1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
CID 64662516
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile?
The IUPAC name of 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile (CID 64663113) is 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile.
What is the SMILES notation for 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile?
The canonical SMILES for 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile is CCC(C#N)Sc1cccc(C(C)N)c1.
What is the InChIKey of 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile?
The InChIKey is LAVFXJLZVSFXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-11(8-13)15-12-6-4-5-10(7-12)9(2)14/h4-7,9,11H,3,14H2,1-2H3.
What are the key properties of 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile?
2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile has a molecular weight of 220.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile is sourced from PubChem (CID 64663113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).