3-methoxy-4-(3-phenylsulfanylpropoxy)aniline

C16H19NO2S — CID 3026891

IUPAC3-methoxy-4-(3-phenylsulfanylpropoxy)aniline
SMILESCOc1cc(N)ccc1OCCCSc1ccccc1
InChIInChI=1S/C16H19NO2S/c1-18-16-12-13(17)8-9-15(16)19-10-5-11-20-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,17H2,1H3
InChIKeySDMUSZKUTPXDBC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.84
Rot. Bonds7

About 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline

3-methoxy-4-(3-phenylsulfanylpropoxy)aniline (PubChem CID 3026891) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline.

Molecular Properties

Compound Name3-methoxy-4-(3-phenylsulfanylpropoxy)aniline
PubChem CID3026891
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-methoxy-4-(3-phenylsulfanylpropoxy)aniline
SMILESCOc1cc(N)ccc1OCCCSc1ccccc1
InChIInChI=1S/C16H19NO2S/c1-18-16-12-13(17)8-9-15(16)19-10-5-11-20-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,17H2,1H3
InChIKeySDMUSZKUTPXDBC-UHFFFAOYSA-N
XLogP3.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-amino-2-methoxyphenoxy)propan-1-ol
CID 21422985
4-methoxy-3-(3-phenoxypropoxy)aniline
CID 62936938
3-methoxy-4-phenylmethoxyaniline
CID 27226
4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline
CID 154731977
4-(3-ethoxypropoxy)-3-methoxyaniline
CID 65176717
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline
CID 82097195
1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
CID 116540903
3-methoxy-4-[(2-methoxyphenyl)methoxy]aniline
CID 22112878
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline
CID 88930458
3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
CID 79213147

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline?
The IUPAC name of 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline (CID 3026891) is 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline.
What is the SMILES notation for 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline?
The canonical SMILES for 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline is COc1cc(N)ccc1OCCCSc1ccccc1.
What is the InChIKey of 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline?
The InChIKey is SDMUSZKUTPXDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-18-16-12-13(17)8-9-15(16)19-10-5-11-20-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,17H2,1H3.
What are the key properties of 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline?
3-methoxy-4-(3-phenylsulfanylpropoxy)aniline has a molecular weight of 289.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-phenylsulfanylpropoxy)aniline is sourced from PubChem (CID 3026891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).