4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline

C16H19NO3S — CID 61292263

IUPAC4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline
SMILESCCOc1ccc(N)cc1CS(=O)c1ccccc1OC
InChIInChI=1S/C16H19NO3S/c1-3-20-14-9-8-13(17)10-12(14)11-21(18)16-7-5-4-6-15(16)19-2/h4-10H,3,11,17H2,1-2H3
InChIKeyLPWHXCUDKVVUDA-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.98
Rot. Bonds6

About 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline

4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline (PubChem CID 61292263) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline
PubChem CID61292263
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline
SMILESCCOc1ccc(N)cc1CS(=O)c1ccccc1OC
InChIInChI=1S/C16H19NO3S/c1-3-20-14-9-8-13(17)10-12(14)11-21(18)16-7-5-4-6-15(16)19-2/h4-10H,3,11,17H2,1-2H3
InChIKeyLPWHXCUDKVVUDA-UHFFFAOYSA-N
XLogP2.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 61288253
3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 115477582
4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302597
4-ethoxy-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 61288075
[5-fluoro-2-[(2-methoxyphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328070
4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302400
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355
2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
3-methoxy-4-propylsulfinylaniline
CID 81194743
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline?
The IUPAC name of 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline (CID 61292263) is 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline is CCOc1ccc(N)cc1CS(=O)c1ccccc1OC.
What is the InChIKey of 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline?
The InChIKey is LPWHXCUDKVVUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-20-14-9-8-13(17)10-12(14)11-21(18)16-7-5-4-6-15(16)19-2/h4-10H,3,11,17H2,1-2H3.
What are the key properties of 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline?
4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline has a molecular weight of 305.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61292263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).