4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline

C14H14ClNOS — CID 63649476

IUPAC4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline
SMILESCSc1ccccc1OCc1cc(N)ccc1Cl
InChIInChI=1S/C14H14ClNOS/c1-18-14-5-3-2-4-13(14)17-9-10-8-11(16)6-7-12(10)15/h2-8H,9,16H2,1H3
InChIKeyJDCGYPFLMKXPHZ-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.22
Rot. Bonds4

About 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline

4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline (PubChem CID 63649476) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline
PubChem CID63649476
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline
SMILESCSc1ccccc1OCc1cc(N)ccc1Cl
InChIInChI=1S/C14H14ClNOS/c1-18-14-5-3-2-4-13(14)17-9-10-8-11(16)6-7-12(10)15/h2-8H,9,16H2,1H3
InChIKeyJDCGYPFLMKXPHZ-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[(2-ethylphenoxy)methyl]aniline
CID 43364206
3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
CID 43350156
4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline
CID 43350124
4-chloro-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]aniline
CID 43350132
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
(1R)-1-[2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 79005256
3-[(2-chlorophenyl)methoxy]-4-propylaniline
CID 154112954
5-chloro-N-ethyl-6-[(2-methylsulfanylphenoxy)methyl]pyridin-2-amine
CID 63649715
1-[2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 102619488
3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63648388
3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
CID 63647473
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline?
The IUPAC name of 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline (CID 63649476) is 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline.
What is the SMILES notation for 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline?
The canonical SMILES for 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline is CSc1ccccc1OCc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline?
The InChIKey is JDCGYPFLMKXPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-18-14-5-3-2-4-13(14)17-9-10-8-11(16)6-7-12(10)15/h2-8H,9,16H2,1H3.
What are the key properties of 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline?
4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline has a molecular weight of 279.79 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline is sourced from PubChem (CID 63649476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).