3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline

C17H21NOS — CID 29041093

IUPAC3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cccc(SC)c2)cc1
InChIInChI=1S/C17H21NOS/c1-3-11-19-16-9-7-14(8-10-16)13-18-15-5-4-6-17(12-15)20-2/h4-10,12,18H,3,11,13H2,1-2H3
InChIKeyDPWQUJSYYDJMBW-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.81
Rot. Bonds7

About 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline

3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline (PubChem CID 29041093) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
PubChem CID29041093
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cccc(SC)c2)cc1
InChIInChI=1S/C17H21NOS/c1-3-11-19-16-9-7-14(8-10-16)13-18-15-5-4-6-17(12-15)20-2/h4-10,12,18H,3,11,13H2,1-2H3
InChIKeyDPWQUJSYYDJMBW-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 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 ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 828986
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
CID 43435807
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
3-bromo-N-[(4-propoxyphenyl)methyl]aniline
CID 29054457
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60936529
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline?
The IUPAC name of 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline (CID 29041093) is 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline?
The canonical SMILES for 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline is CCCOc1ccc(CNc2cccc(SC)c2)cc1.
What is the InChIKey of 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline?
The InChIKey is DPWQUJSYYDJMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-3-11-19-16-9-7-14(8-10-16)13-18-15-5-4-6-17(12-15)20-2/h4-10,12,18H,3,11,13H2,1-2H3.
What are the key properties of 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline?
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 29041093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).