2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline

C17H21NOS — CID 62771581

IUPAC2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline
SMILESCc1ccccc1CSCCCOc1ccccc1N
InChIInChI=1S/C17H21NOS/c1-14-7-2-3-8-15(14)13-20-12-6-11-19-17-10-5-4-9-16(17)18/h2-5,7-10H,6,11-13,18H2,1H3
InChIKeyRJDYOXPYQXOSSA-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.28
Rot. Bonds7

About 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline

2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline (PubChem CID 62771581) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline.

Molecular Properties

Compound Name2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline
PubChem CID62771581
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline
SMILESCc1ccccc1CSCCCOc1ccccc1N
InChIInChI=1S/C17H21NOS/c1-14-7-2-3-8-15(14)13-20-12-6-11-19-17-10-5-4-9-16(17)18/h2-5,7-10H,6,11-13,18H2,1H3
InChIKeyRJDYOXPYQXOSSA-UHFFFAOYSA-N
XLogP4.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenyl)methylsulfanylmethyl]aniline
CID 62055179
6-[(2-methylphenyl)methylsulfanyl]hexan-2-amine
CID 64634604
1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene
CID 115870730
6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
CID 106808392
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine
CID 62770362
3-[7-(2-aminophenoxy)heptoxy]-2-methylaniline
CID 146356261
2-[(2-methylphenoxy)methyl]aniline
CID 21191823
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
1-(butylsulfanylmethyl)-2-ethoxybenzene
CID 112781326
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834
2-octoxyaniline
CID 14747235

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline?
The IUPAC name of 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline (CID 62771581) is 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline.
What is the SMILES notation for 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline?
The canonical SMILES for 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline is Cc1ccccc1CSCCCOc1ccccc1N.
What is the InChIKey of 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline?
The InChIKey is RJDYOXPYQXOSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-14-7-2-3-8-15(14)13-20-12-6-11-19-17-10-5-4-9-16(17)18/h2-5,7-10H,6,11-13,18H2,1H3.
What are the key properties of 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline?
2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline is sourced from PubChem (CID 62771581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).