3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile

C16H16N2OS — CID 82182994

IUPAC3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSCCOc2ccc(N)cc2)c1
InChIInChI=1S/C16H16N2OS/c17-11-13-2-1-3-14(10-13)12-20-9-8-19-16-6-4-15(18)5-7-16/h1-7,10H,8-9,12,18H2
InChIKeyYZCBJHMSZCYWSD-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.45
Rot. Bonds6

About 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile

3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile (PubChem CID 82182994) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
PubChem CID82182994
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSCCOc2ccc(N)cc2)c1
InChIInChI=1S/C16H16N2OS/c17-11-13-2-1-3-14(10-13)12-20-9-8-19-16-6-4-15(18)5-7-16/h1-7,10H,8-9,12,18H2
InChIKeyYZCBJHMSZCYWSD-UHFFFAOYSA-N
XLogP3.45
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182919
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
3-(3-aminobutylsulfanylmethyl)benzonitrile
CID 66233503
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
CID 82177663
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207
4-(2-prop-2-ynylsulfanylethoxy)aniline
CID 82182993
[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
CID 2803477
2-(4-aminophenoxy)-N-[(3-cyanophenyl)methyl]acetamide
CID 61103319
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile?
The IUPAC name of 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile (CID 82182994) is 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile is N#Cc1cccc(CSCCOc2ccc(N)cc2)c1.
What is the InChIKey of 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile?
The InChIKey is YZCBJHMSZCYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c17-11-13-2-1-3-14(10-13)12-20-9-8-19-16-6-4-15(18)5-7-16/h1-7,10H,8-9,12,18H2.
What are the key properties of 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile?
3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 82182994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).