1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine

C16H27NS — CID 65128565

IUPAC1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(Cc1cc(C)cc(C)c1)NCC
InChIInChI=1S/C16H27NS/c1-5-7-18-12-16(17-6-2)11-15-9-13(3)8-14(4)10-15/h8-10,16-17H,5-7,11-12H2,1-4H3
InChIKeyVTUGXFQWDXXQCO-UHFFFAOYSA-N
MW265.47 g/mol
LogP3.97
Rot. Bonds8

About 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine

1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine (PubChem CID 65128565) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
PubChem CID65128565
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(Cc1cc(C)cc(C)c1)NCC
InChIInChI=1S/C16H27NS/c1-5-7-18-12-16(17-6-2)11-15-9-13(3)8-14(4)10-15/h8-10,16-17H,5-7,11-12H2,1-4H3
InChIKeyVTUGXFQWDXXQCO-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 53.97
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

1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 105406250
1-(3,5-dimethylphenyl)-N-ethyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132239
1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine
CID 65136261
1-(3-chlorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128510
N-ethyl-1-propylsulfanyl-3-pyridin-3-ylpropan-2-amine
CID 104736344
N-methyl-1-(3-methylphenyl)-3-propylsulfanylpropan-2-amine
CID 65129089
[1-(3-methylphenyl)-3-propylsulfanylpropan-2-yl]hydrazine
CID 105225680
1-[(3,5-dimethylphenyl)methylsulfanyl]-N-ethyl-3-methoxypropan-2-amine
CID 107511520
1-(2,6-dichlorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128864
1-(3,5-dimethylphenyl)-N-ethyl-4-methylidenehexan-2-amine
CID 66036851
N-ethyl-1-propylsulfanyl-3-thiophen-2-ylpropan-2-amine
CID 65129208
1-(3,5-dimethylphenyl)-N-ethyl-5-methoxypentan-2-amine
CID 62605123

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine (CID 65128565) is 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine is CCCSCC(Cc1cc(C)cc(C)c1)NCC.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The InChIKey is VTUGXFQWDXXQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-7-18-12-16(17-6-2)11-15-9-13(3)8-14(4)10-15/h8-10,16-17H,5-7,11-12H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine?
1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine has a molecular weight of 265.47 g/mol, XLogP of 3.97, 8 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-ethyl-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 65128565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).