4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline

C16H19NOS — CID 61059029

IUPAC4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(SC)cc2)cc1C
InChIInChI=1S/C16H19NOS/c1-12-10-14(6-9-16(12)18-2)17-11-13-4-7-15(19-3)8-5-13/h4-10,17H,11H2,1-3H3
InChIKeyKGNJYWGHJWNFIX-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.34
Rot. Bonds5

About 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline

4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 61059029) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID61059029
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(SC)cc2)cc1C
InChIInChI=1S/C16H19NOS/c1-12-10-14(6-9-16(12)18-2)17-11-13-4-7-15(19-3)8-5-13/h4-10,17H,11H2,1-3H3
InChIKeyKGNJYWGHJWNFIX-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.34
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

N-[(4-methoxy-3-methylphenyl)methyl]-4-methylsulfanylaniline
CID 43759194
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
4-[(4-methoxy-3-methylphenyl)methylamino]phenol
CID 43790415
N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline
CID 115967998
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 61059029) is 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline is COc1ccc(NCc2ccc(SC)cc2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is KGNJYWGHJWNFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-12-10-14(6-9-16(12)18-2)17-11-13-4-7-15(19-3)8-5-13/h4-10,17H,11H2,1-3H3.
What are the key properties of 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 273.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 61059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).