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

C17H20ClNOS — CID 63450802

IUPAC3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C17H20ClNOS/c1-3-10-20-17-9-6-14(11-16(17)18)19-12-13-4-7-15(21-2)8-5-13/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyZVBJAUUOVCNVRU-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.46
Rot. Bonds7

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

3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline (PubChem CID 63450802) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
PubChem CID63450802
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C17H20ClNOS/c1-3-10-20-17-9-6-14(11-16(17)18)19-12-13-4-7-15(21-2)8-5-13/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyZVBJAUUOVCNVRU-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.46
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

3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
CID 43435807
3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
CID 60935346
3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66414383
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 63451154
5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid
CID 63317381
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline?
The IUPAC name of 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline (CID 63450802) is 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2ccc(SC)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline?
The InChIKey is ZVBJAUUOVCNVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-3-10-20-17-9-6-14(11-16(17)18)19-12-13-4-7-15(21-2)8-5-13/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline?
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline has a molecular weight of 321.87 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline is sourced from PubChem (CID 63450802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).