3-methyl-N-(4-methylsulfanylbutyl)aniline

C12H19NS — CID 103087126

IUPAC3-methyl-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1cccc(C)c1
InChIInChI=1S/C12H19NS/c1-11-6-5-7-12(10-11)13-8-3-4-9-14-2/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyNPHVVLUCKPWRSF-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.55
Rot. Bonds6

About 3-methyl-N-(4-methylsulfanylbutyl)aniline

3-methyl-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103087126) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-methyl-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name3-methyl-N-(4-methylsulfanylbutyl)aniline
PubChem CID103087126
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-methyl-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1cccc(C)c1
InChIInChI=1S/C12H19NS/c1-11-6-5-7-12(10-11)13-8-3-4-9-14-2/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyNPHVVLUCKPWRSF-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-(4-methylsulfanylbutyl)aniline
CID 103087215
N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112666020
N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
CID 103087523
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
N-(5-methylsulfanylpentyl)naphthalen-2-amine
CID 114127751
3-chloro-N-(2-methylsulfanylethyl)aniline
CID 62581736
N,N-diethyl-3-(4-methylsulfanylbutylamino)benzamide
CID 103087235
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103088274
2-[3-(3-methylanilino)propylamino]ethanol
CID 142203244
N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline
CID 60924451
2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 103087246

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 3-methyl-N-(4-methylsulfanylbutyl)aniline (CID 103087126) is 3-methyl-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 3-methyl-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 3-methyl-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1cccc(C)c1.
What is the InChIKey of 3-methyl-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is NPHVVLUCKPWRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-11-6-5-7-12(10-11)13-8-3-4-9-14-2/h5-7,10,13H,3-4,8-9H2,1-2H3.
What are the key properties of 3-methyl-N-(4-methylsulfanylbutyl)aniline?
3-methyl-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 209.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103087126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).