N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline

C17H21NOS — CID 43435807

IUPACN-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
SMILESCCCOc1cccc(NCc2ccc(SC)cc2)c1
InChIInChI=1S/C17H21NOS/c1-3-11-19-16-6-4-5-15(12-16)18-13-14-7-9-17(20-2)10-8-14/h4-10,12,18H,3,11,13H2,1-2H3
InChIKeyAYPZJWPOVWZQPD-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.81
Rot. Bonds7

About N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline

N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline (PubChem CID 43435807) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
PubChem CID43435807
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
SMILESCCCOc1cccc(NCc2ccc(SC)cc2)c1
InChIInChI=1S/C17H21NOS/c1-3-11-19-16-6-4-5-15(12-16)18-13-14-7-9-17(20-2)10-8-14/h4-10,12,18H,3,11,13H2,1-2H3
InChIKeyAYPZJWPOVWZQPD-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

3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60936529
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
N-[(3-fluoro-4-methylphenyl)methyl]-3-propoxyaniline
CID 63645864
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
N-[(6-methyl-3-pyridinyl)methyl]-3-propoxyaniline
CID 104749489
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
3-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360349
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline (CID 43435807) is N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline is CCCOc1cccc(NCc2ccc(SC)cc2)c1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline?
The InChIKey is AYPZJWPOVWZQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-3-11-19-16-6-4-5-15(12-16)18-13-14-7-9-17(20-2)10-8-14/h4-10,12,18H,3,11,13H2,1-2H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline?
N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline 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 N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline is sourced from PubChem (CID 43435807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).