2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile

C14H20N2OS — CID 113243220

IUPAC2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
SMILESCOc1ccc(CNCCCCSC)cc1C#N
InChIInChI=1S/C14H20N2OS/c1-17-14-6-5-12(9-13(14)10-15)11-16-7-3-4-8-18-2/h5-6,9,16H,3-4,7-8,11H2,1-2H3
InChIKeyBOLRYABTHOMJHE-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.80
Rot. Bonds8

About 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile

2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile (PubChem CID 113243220) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
PubChem CID113243220
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
SMILESCOc1ccc(CNCCCCSC)cc1C#N
InChIInChI=1S/C14H20N2OS/c1-17-14-6-5-12(9-13(14)10-15)11-16-7-3-4-8-18-2/h5-6,9,16H,3-4,7-8,11H2,1-2H3
InChIKeyBOLRYABTHOMJHE-UHFFFAOYSA-N
XLogP2.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.80
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

2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
2-methoxy-5-[[3-(2-methoxyethoxy)propylamino]methyl]benzonitrile
CID 65336445
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile (CID 113243220) is 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile is COc1ccc(CNCCCCSC)cc1C#N.
What is the InChIKey of 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile?
The InChIKey is BOLRYABTHOMJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-17-14-6-5-12(9-13(14)10-15)11-16-7-3-4-8-18-2/h5-6,9,16H,3-4,7-8,11H2,1-2H3.
What are the key properties of 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile?
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile has a molecular weight of 264.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile is sourced from PubChem (CID 113243220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).