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

C17H21NOS — CID 62327458

IUPACN-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2ccc(SC)cc2)cc1
InChIInChI=1S/C17H21NOS/c1-3-12-19-16-8-6-15(7-9-16)18-13-14-4-10-17(20-2)11-5-14/h4-11,18H,3,12-13H2,1-2H3
InChIKeyMWARRUNCQFBOLZ-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.81
Rot. Bonds7

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

N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline (PubChem CID 62327458) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
PubChem CID62327458
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2ccc(SC)cc2)cc1
InChIInChI=1S/C17H21NOS/c1-3-12-19-16-8-6-15(7-9-16)18-13-14-4-10-17(20-2)11-5-14/h4-11,18H,3,12-13H2,1-2H3
InChIKeyMWARRUNCQFBOLZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
CID 43435807
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
N-[(3-fluoro-4-methylphenyl)methyl]-4-propoxyaniline
CID 63645716
N-[(4-butoxyphenyl)methyl]-4-iodoaniline
CID 28975640
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
CID 54801022
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline (CID 62327458) is N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2ccc(SC)cc2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline?
The InChIKey is MWARRUNCQFBOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-3-12-19-16-8-6-15(7-9-16)18-13-14-4-10-17(20-2)11-5-14/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline?
N-[(4-methylsulfanylphenyl)methyl]-4-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]-4-propoxyaniline is sourced from PubChem (CID 62327458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).