1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine

C13H21NS — CID 64648565

IUPAC1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine
SMILESCCC(CSc1ccc(C)c(C)c1)NC
InChIInChI=1S/C13H21NS/c1-5-12(14-4)9-15-13-7-6-10(2)11(3)8-13/h6-8,12,14H,5,9H2,1-4H3
InChIKeyXVLGXJDIAQLQGP-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.39
Rot. Bonds5

About 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine

1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine (PubChem CID 64648565) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine
PubChem CID64648565
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine
SMILESCCC(CSc1ccc(C)c(C)c1)NC
InChIInChI=1S/C13H21NS/c1-5-12(14-4)9-15-13-7-6-10(2)11(3)8-13/h6-8,12,14H,5,9H2,1-4H3
InChIKeyXVLGXJDIAQLQGP-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-N-methyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 66087965
(2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 124569792
2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine
CID 64650723
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
N-methyl-1-(3-methylphenyl)sulfanylpentan-2-amine
CID 64626090
1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64614516
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280
N-ethyl-1-(3-methylphenyl)sulfanylbutan-2-amine
CID 64626488
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
4-ethyl-1-(3-fluorophenyl)sulfanyl-N-methylhexan-2-amine
CID 82923342
1-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methylpentan-2-amine
CID 64648658

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine (CID 64648565) is 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine is CCC(CSc1ccc(C)c(C)c1)NC.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine?
The InChIKey is XVLGXJDIAQLQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-5-12(14-4)9-15-13-7-6-10(2)11(3)8-13/h6-8,12,14H,5,9H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine?
1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine has a molecular weight of 223.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine is sourced from PubChem (CID 64648565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).