3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile

C13H18N2OS — CID 103088382

IUPAC3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NCCCCSC
InChIInChI=1S/C13H18N2OS/c1-16-13-9-11(10-14)5-6-12(13)15-7-3-4-8-17-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyWIMIZONCXYPLPX-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.12
Rot. Bonds7

About 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile

3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile (PubChem CID 103088382) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
PubChem CID103088382
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NCCCCSC
InChIInChI=1S/C13H18N2OS/c1-16-13-9-11(10-14)5-6-12(13)15-7-3-4-8-17-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyWIMIZONCXYPLPX-UHFFFAOYSA-N
XLogP3.12
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.12
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-(heptylamino)-3-methoxybenzonitrile
CID 104848308
4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661
2-(4-cyano-2-methoxyanilino)ethanesulfonamide
CID 114385179
3-methyl-4-(2-methylsulfanylethylamino)benzonitrile
CID 63965457
3-(3-aminopropylamino)-4-methoxybenzonitrile
CID 106951112
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
2-methoxy-N-(3-methylsulfanylpropyl)aniline
CID 28612222
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile?
The IUPAC name of 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile (CID 103088382) is 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile?
The canonical SMILES for 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile is COc1cc(C#N)ccc1NCCCCSC.
What is the InChIKey of 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile?
The InChIKey is WIMIZONCXYPLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-16-13-9-11(10-14)5-6-12(13)15-7-3-4-8-17-2/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile?
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile has a molecular weight of 250.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile is sourced from PubChem (CID 103088382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).