N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine

C12H19NS — CID 60658373

IUPACN-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(C)c(C)c1
InChIInChI=1S/C12H19NS/c1-10-4-5-12(8-11(10)2)9-13-6-7-14-3/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyLQMXJZMUPFKPAW-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.76
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine

N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 60658373) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine
PubChem CID60658373
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(C)c(C)c1
InChIInChI=1S/C12H19NS/c1-10-4-5-12(8-11(10)2)9-13-6-7-14-3/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyLQMXJZMUPFKPAW-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.76
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

N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 63378460
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N-[(3,4-dimethylphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664551
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658332
1-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 43434536
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
2-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 144851881
N-[(2-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658226
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine (CID 60658373) is N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc(C)c(C)c1.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is LQMXJZMUPFKPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10-4-5-12(8-11(10)2)9-13-6-7-14-3/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine?
N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 209.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 60658373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).