N-[2-(2-methoxyethylsulfanyl)propyl]aniline

C12H19NOS — CID 62577596

IUPACN-[2-(2-methoxyethylsulfanyl)propyl]aniline
SMILESCOCCSC(C)CNc1ccccc1
InChIInChI=1S/C12H19NOS/c1-11(15-9-8-14-2)10-13-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeyUPKAWTLCIOPGKQ-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(2-methoxyethylsulfanyl)propyl]aniline

N-[2-(2-methoxyethylsulfanyl)propyl]aniline (PubChem CID 62577596) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is N-[2-(2-methoxyethylsulfanyl)propyl]aniline.

Molecular Properties

Compound NameN-[2-(2-methoxyethylsulfanyl)propyl]aniline
PubChem CID62577596
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameN-[2-(2-methoxyethylsulfanyl)propyl]aniline
SMILESCOCCSC(C)CNc1ccccc1
InChIInChI=1S/C12H19NOS/c1-11(15-9-8-14-2)10-13-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeyUPKAWTLCIOPGKQ-UHFFFAOYSA-N
XLogP2.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.87
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

N-(2-methylsulfanylpropyl)aniline
CID 62582287
2-N-(2-methoxyethyl)-1-N-phenylpropane-1,2-diamine
CID 62570682
N-[2-(4-methoxyphenyl)sulfanylpropyl]aniline
CID 55092272
N-(2-bromopropyl)aniline
CID 13183607
N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline
CID 106495831
N-(4-methoxybutyl)aniline
CID 13042774
2-(2-methoxyethylsulfanyl)-N-methyl-1,2-diphenylethanamine
CID 64613259
N-(2-propoxypropyl)aniline
CID 62585259
N-(2-thiophen-2-ylsulfanylpropyl)aniline
CID 62578377
N-(2-diethoxysilylpropyl)aniline
CID 154345084
2-(2-methoxyethylsulfanyl)-1-phenyl-N-propylpropan-1-amine
CID 64614505
(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
CID 89354678

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylsulfanyl)propyl]aniline?
The IUPAC name of N-[2-(2-methoxyethylsulfanyl)propyl]aniline (CID 62577596) is N-[2-(2-methoxyethylsulfanyl)propyl]aniline.
What is the SMILES notation for N-[2-(2-methoxyethylsulfanyl)propyl]aniline?
The canonical SMILES for N-[2-(2-methoxyethylsulfanyl)propyl]aniline is COCCSC(C)CNc1ccccc1.
What is the InChIKey of N-[2-(2-methoxyethylsulfanyl)propyl]aniline?
The InChIKey is UPKAWTLCIOPGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-11(15-9-8-14-2)10-13-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3.
What are the key properties of N-[2-(2-methoxyethylsulfanyl)propyl]aniline?
N-[2-(2-methoxyethylsulfanyl)propyl]aniline has a molecular weight of 225.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethylsulfanyl)propyl]aniline is sourced from PubChem (CID 62577596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).