N-(3-methoxypropyl)-2-methylsulfanylaniline

C11H17NOS — CID 103696970

IUPACN-(3-methoxypropyl)-2-methylsulfanylaniline
SMILESCOCCCNc1ccccc1SC
InChIInChI=1S/C11H17NOS/c1-13-9-5-8-12-10-6-3-4-7-11(10)14-2/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyCXJROGSJVQQWFJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.86
Rot. Bonds6

About N-(3-methoxypropyl)-2-methylsulfanylaniline

N-(3-methoxypropyl)-2-methylsulfanylaniline (PubChem CID 103696970) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-methylsulfanylaniline
PubChem CID103696970
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC NameN-(3-methoxypropyl)-2-methylsulfanylaniline
SMILESCOCCCNc1ccccc1SC
InChIInChI=1S/C11H17NOS/c1-13-9-5-8-12-10-6-3-4-7-11(10)14-2/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyCXJROGSJVQQWFJ-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.86
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-[3-(2-methoxyethoxy)propyl]-2-methylsulfanylaniline
CID 107644761
N-heptyl-2-methylsulfanylaniline
CID 43683418
N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 103604397
2-bromo-N-(4-methoxybutyl)aniline
CID 115735649
N-(6-methoxyhexyl)-2-methylaniline
CID 59493757
N-(3-methoxypropyl)-2-phenoxyaniline
CID 54935925
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylaniline
CID 103731067
N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
N-(2-ethylsulfanylethyl)-2-methylsulfanylaniline
CID 104667745
N-pentyl-2-[2-(pentylamino)phenyl]sulfanylaniline
CID 67638434
2,6-difluoro-N-(3-methoxypropyl)aniline
CID 60926433
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-methylsulfanylaniline?
The IUPAC name of N-(3-methoxypropyl)-2-methylsulfanylaniline (CID 103696970) is N-(3-methoxypropyl)-2-methylsulfanylaniline.
What is the SMILES notation for N-(3-methoxypropyl)-2-methylsulfanylaniline?
The canonical SMILES for N-(3-methoxypropyl)-2-methylsulfanylaniline is COCCCNc1ccccc1SC.
What is the InChIKey of N-(3-methoxypropyl)-2-methylsulfanylaniline?
The InChIKey is CXJROGSJVQQWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-13-9-5-8-12-10-6-3-4-7-11(10)14-2/h3-4,6-7,12H,5,8-9H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-2-methylsulfanylaniline?
N-(3-methoxypropyl)-2-methylsulfanylaniline has a molecular weight of 211.33 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-methylsulfanylaniline is sourced from PubChem (CID 103696970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).