2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile

C17H18N2OS — CID 65340709

IUPAC2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
SMILESCOc1ccc(CNCCSc2ccccc2)cc1C#N
InChIInChI=1S/C17H18N2OS/c1-20-17-8-7-14(11-15(17)12-18)13-19-9-10-21-16-5-3-2-4-6-16/h2-8,11,19H,9-10,13H2,1H3
InChIKeyAVRPWTVINTZXKF-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.45
Rot. Bonds7

About 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile

2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile (PubChem CID 65340709) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
PubChem CID65340709
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
SMILESCOc1ccc(CNCCSc2ccccc2)cc1C#N
InChIInChI=1S/C17H18N2OS/c1-20-17-8-7-14(11-15(17)12-18)13-19-9-10-21-16-5-3-2-4-6-16/h2-8,11,19H,9-10,13H2,1H3
InChIKeyAVRPWTVINTZXKF-UHFFFAOYSA-N
XLogP3.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.45
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

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
CID 65340715
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
2-methoxy-5-[[3-(2-methoxyethoxy)propylamino]methyl]benzonitrile
CID 65336445

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile (CID 65340709) is 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile is COc1ccc(CNCCSc2ccccc2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile?
The InChIKey is AVRPWTVINTZXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-20-17-8-7-14(11-15(17)12-18)13-19-9-10-21-16-5-3-2-4-6-16/h2-8,11,19H,9-10,13H2,1H3.
What are the key properties of 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile?
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile has a molecular weight of 298.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile is sourced from PubChem (CID 65340709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).