N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline

C13H21NO2S — CID 107644761

IUPACN-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline
SMILESCOCCOCCCNc1ccccc1SC
InChIInChI=1S/C13H21NO2S/c1-15-10-11-16-9-5-8-14-12-6-3-4-7-13(12)17-2/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyCAGSQUQEVDALIQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.87
Rot. Bonds9

About N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline

N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline (PubChem CID 107644761) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline
PubChem CID107644761
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline
SMILESCOCCOCCCNc1ccccc1SC
InChIInChI=1S/C13H21NO2S/c1-15-10-11-16-9-5-8-14-12-6-3-4-7-13(12)17-2/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyCAGSQUQEVDALIQ-UHFFFAOYSA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-methylsulfanylaniline
CID 103696970
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethyl)aniline
CID 103409295
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethoxy)aniline
CID 103409328
N-heptyl-2-methylsulfanylaniline
CID 43683418
N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 103604397
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
4-fluoro-2-iodo-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409573
1-N-[4-(2-methoxyethoxy)butyl]-3-methylbenzene-1,2-diamine
CID 114041355
N-(3-ethoxypropyl)-2-methoxyaniline
CID 65176309
2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline
CID 103409498
1-(2-fluorophenyl)-3-[3-(2-methoxyethoxy)propyl]urea
CID 24588095
N-(3-methoxypropyl)-2-phenoxyaniline
CID 54935925

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline?
The IUPAC name of N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline (CID 107644761) is N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline is COCCOCCCNc1ccccc1SC.
What is the InChIKey of N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline?
The InChIKey is CAGSQUQEVDALIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-15-10-11-16-9-5-8-14-12-6-3-4-7-13(12)17-2/h3-4,6-7,14H,5,8-11H2,1-2H3.
What are the key properties of N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline?
N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline has a molecular weight of 255.38 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline is sourced from PubChem (CID 107644761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).