4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile

C15H22N2OS — CID 103087818

IUPAC4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
SMILESCSCCCCNc1cccc(OCCCC#N)c1
InChIInChI=1S/C15H22N2OS/c1-19-12-5-3-10-17-14-7-6-8-15(13-14)18-11-4-2-9-16/h6-8,13,17H,2-5,10-12H2,1H3
InChIKeyZOYLPYCEEMTZFK-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.92
Rot. Bonds10

About 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile

4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile (PubChem CID 103087818) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
PubChem CID103087818
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
SMILESCSCCCCNc1cccc(OCCCC#N)c1
InChIInChI=1S/C15H22N2OS/c1-19-12-5-3-10-17-14-7-6-8-15(13-14)18-11-4-2-9-16/h6-8,13,17H,2-5,10-12H2,1H3
InChIKeyZOYLPYCEEMTZFK-UHFFFAOYSA-N
XLogP3.92
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
CID 103087523
3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
CID 54864413
N-methyl-2-[3-(4-methylsulfanylbutylamino)phenoxy]acetamide
CID 103087507
4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
CID 60943112
3-butoxy-N-octylaniline
CID 54800685
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
CID 60942993
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
2-[3-(5-aminopentylamino)phenoxy]acetonitrile
CID 59231148

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile?
The IUPAC name of 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile (CID 103087818) is 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile?
The canonical SMILES for 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile is CSCCCCNc1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile?
The InChIKey is ZOYLPYCEEMTZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-19-12-5-3-10-17-14-7-6-8-15(13-14)18-11-4-2-9-16/h6-8,13,17H,2-5,10-12H2,1H3.
What are the key properties of 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile?
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile has a molecular weight of 278.42 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile is sourced from PubChem (CID 103087818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).