4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline

C10H14ClNOS — CID 107621474

IUPAC4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline
SMILESCOc1cc(NCCSC)ccc1Cl
InChIInChI=1S/C10H14ClNOS/c1-13-10-7-8(3-4-9(10)11)12-5-6-14-2/h3-4,7,12H,5-6H2,1-2H3
InChIKeyJOZMMRDXJOIVKL-UHFFFAOYSA-N
MW231.75 g/mol
LogP3.12
Rot. Bonds5

About 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline

4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline (PubChem CID 107621474) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline
PubChem CID107621474
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline
SMILESCOc1cc(NCCSC)ccc1Cl
InChIInChI=1S/C10H14ClNOS/c1-13-10-7-8(3-4-9(10)11)12-5-6-14-2/h3-4,7,12H,5-6H2,1-2H3
InChIKeyJOZMMRDXJOIVKL-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-chloro-3-methoxy-N-pent-4-ynylaniline
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CID 107621717
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
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4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
2-methoxy-4-N-(6-methylsulfanylhexyl)benzene-1,4-diamine
CID 114124775
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
3-chloro-N-(2-methylsulfanylethyl)aniline
CID 62581736
[4-[(4-chloro-3-methoxyanilino)methyl]phenyl]methanol
CID 107266036
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
CID 107621235
1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline (CID 107621474) is 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline is COc1cc(NCCSC)ccc1Cl.
What is the InChIKey of 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline?
The InChIKey is JOZMMRDXJOIVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-13-10-7-8(3-4-9(10)11)12-5-6-14-2/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline?
4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline has a molecular weight of 231.75 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 107621474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).