N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine

C13H21NOS — CID 60719628

IUPACN-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
SMILESCOCCNCCSc1ccc(C)c(C)c1
InChIInChI=1S/C13H21NOS/c1-11-4-5-13(10-12(11)2)16-9-7-14-6-8-15-3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyAQHDDZOTFIALMO-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.63
Rot. Bonds7

About N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine

N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine (PubChem CID 60719628) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
PubChem CID60719628
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
SMILESCOCCNCCSc1ccc(C)c(C)c1
InChIInChI=1S/C13H21NOS/c1-11-4-5-13(10-12(11)2)16-9-7-14-6-8-15-3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyAQHDDZOTFIALMO-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.63
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-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 60694983
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 62584866
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62584844
N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
2-(4-methoxy-3-methylphenyl)sulfanyl-N-methylethanamine
CID 117032557
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 63806393
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63804492
2-(3,4-dimethylphenyl)sulfanyl-N-(furan-2-ylmethyl)ethanamine
CID 60664141
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879255

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine?
The IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine (CID 60719628) is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine is COCCNCCSc1ccc(C)c(C)c1.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine?
The InChIKey is AQHDDZOTFIALMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11-4-5-13(10-12(11)2)16-9-7-14-6-8-15-3/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine?
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine has a molecular weight of 239.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine is sourced from PubChem (CID 60719628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).