3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline

C16H18ClNOS — CID 60944153

IUPAC3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCCOc1ccc(NCc2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C16H18ClNOS/c1-3-19-16-9-6-13(10-15(16)17)18-11-12-4-7-14(20-2)8-5-12/h4-10,18H,3,11H2,1-2H3
InChIKeyTXITXUHZLWNGNQ-UHFFFAOYSA-N
MW307.85 g/mol
LogP5.07
Rot. Bonds6

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

3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 60944153) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID60944153
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCCOc1ccc(NCc2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C16H18ClNOS/c1-3-19-16-9-6-13(10-15(16)17)18-11-12-4-7-14(20-2)8-5-12/h4-10,18H,3,11H2,1-2H3
InChIKeyTXITXUHZLWNGNQ-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.85
LogP ≤ 55.07
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-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline
CID 102910079
4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 61059029
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzamide
CID 43736377
N-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenoxyaniline
CID 126124597
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 60944153) is 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline is CCOc1ccc(NCc2ccc(SC)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is TXITXUHZLWNGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-3-19-16-9-6-13(10-15(16)17)18-11-12-4-7-14(20-2)8-5-12/h4-10,18H,3,11H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 307.85 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 60944153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).