1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine

C13H21NS — CID 81300970

IUPAC1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCNC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H21NS/c1-10-7-11(2)9-13(8-10)12(3)14-5-6-15-4/h7-9,12,14H,5-6H2,1-4H3
InChIKeyBSWCXAPWYNAKER-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.32
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine

1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 81300970) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine
PubChem CID81300970
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCNC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H21NS/c1-10-7-11(2)9-13(8-10)12(3)14-5-6-15-4/h7-9,12,14H,5-6H2,1-4H3
InChIKeyBSWCXAPWYNAKER-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.32
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

5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol
CID 107706581
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 104863352
(1S)-N-(2-methylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 104863435
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
CID 104758095
N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81343670
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
1-(6-methoxynaphthalen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63982854
(2S)-1-[[(1S)-1-(3,5-dimethylphenyl)ethyl]amino]propan-2-ol
CID 97357890
1-(2,5-dimethylfuran-3-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981125
N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
CID 63981200
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-(3,5-dimethylphenyl)ethanamine
CID 107094322

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine (CID 81300970) is 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine is CSCCNC(C)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is BSWCXAPWYNAKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10-7-11(2)9-13(8-10)12(3)14-5-6-15-4/h7-9,12,14H,5-6H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine?
1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 223.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 81300970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).