2-methoxy-N-(3-methylsulfanylpropyl)aniline

C11H17NOS — CID 28612222

IUPAC2-methoxy-N-(3-methylsulfanylpropyl)aniline
SMILESCOc1ccccc1NCCCSC
InChIInChI=1S/C11H17NOS/c1-13-11-7-4-3-6-10(11)12-8-5-9-14-2/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyORRRDQXPYYQVJR-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.86
Rot. Bonds6

About 2-methoxy-N-(3-methylsulfanylpropyl)aniline

2-methoxy-N-(3-methylsulfanylpropyl)aniline (PubChem CID 28612222) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-methoxy-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2-methoxy-N-(3-methylsulfanylpropyl)aniline
PubChem CID28612222
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2-methoxy-N-(3-methylsulfanylpropyl)aniline
SMILESCOc1ccccc1NCCCSC
InChIInChI=1S/C11H17NOS/c1-13-11-7-4-3-6-10(11)12-8-5-9-14-2/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyORRRDQXPYYQVJR-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'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161
4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid
CID 55229746
2-methoxy-N-(4-methylpentyl)aniline
CID 83156470
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
N-(3-ethoxypropyl)-2-methoxyaniline
CID 65176309
N-[4-methoxy-3-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087563
sodium 3-(2-methoxyanilino)propane-1-sulfonate
CID 23689659
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
2-methoxy-N-pent-3-ynylaniline
CID 104744047
2-methoxy-N-(2-propoxyethyl)aniline
CID 106451173
N'-(2-methoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54807142

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2-methoxy-N-(3-methylsulfanylpropyl)aniline (CID 28612222) is 2-methoxy-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2-methoxy-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2-methoxy-N-(3-methylsulfanylpropyl)aniline is COc1ccccc1NCCCSC.
What is the InChIKey of 2-methoxy-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is ORRRDQXPYYQVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-13-11-7-4-3-6-10(11)12-8-5-9-14-2/h3-4,6-7,12H,5,8-9H2,1-2H3.
What are the key properties of 2-methoxy-N-(3-methylsulfanylpropyl)aniline?
2-methoxy-N-(3-methylsulfanylpropyl)aniline 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 2-methoxy-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 28612222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).