2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile

C13H18N2OS — CID 106787518

IUPAC2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCCSC)ccc1C#N
InChIInChI=1S/C13H18N2OS/c1-16-13-8-11(4-5-12(13)9-14)10-15-6-3-7-17-2/h4-5,8,15H,3,6-7,10H2,1-2H3
InChIKeyRDKXYAYYNPNKRT-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.41
Rot. Bonds7

About 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile

2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile (PubChem CID 106787518) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
PubChem CID106787518
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCCSC)ccc1C#N
InChIInChI=1S/C13H18N2OS/c1-16-13-8-11(4-5-12(13)9-14)10-15-6-3-7-17-2/h4-5,8,15H,3,6-7,10H2,1-2H3
InChIKeyRDKXYAYYNPNKRT-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 106787055
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile (CID 106787518) is 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile is COc1cc(CNCCCSC)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
The InChIKey is RDKXYAYYNPNKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-16-13-8-11(4-5-12(13)9-14)10-15-6-3-7-17-2/h4-5,8,15H,3,6-7,10H2,1-2H3.
What are the key properties of 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile?
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 106787518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).