1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine

C17H29NS — CID 65136261

IUPAC1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine
SMILESCCNC(CSC(C)CC)Cc1cc(C)cc(C)c1
InChIInChI=1S/C17H29NS/c1-6-15(5)19-12-17(18-7-2)11-16-9-13(3)8-14(4)10-16/h8-10,15,17-18H,6-7,11-12H2,1-5H3
InChIKeyMLBBPUNEUFVXGT-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.36
Rot. Bonds8

About 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine

1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine (PubChem CID 65136261) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine
PubChem CID65136261
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine
SMILESCCNC(CSC(C)CC)Cc1cc(C)cc(C)c1
InChIInChI=1S/C17H29NS/c1-6-15(5)19-12-17(18-7-2)11-16-9-13(3)8-14(4)10-16/h8-10,15,17-18H,6-7,11-12H2,1-5H3
InChIKeyMLBBPUNEUFVXGT-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylphenyl)-N-ethyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132239
1-butan-2-ylsulfanyl-N-ethyl-3-phenylpropan-2-amine
CID 65135913
1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128565
1-butan-2-ylsulfanyl-N-ethyl-3-(furan-3-yl)propan-2-amine
CID 83175545
1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)-N-ethylpropan-2-amine
CID 114932103
1-butan-2-ylsulfanyl-3-phenyl-N-propylpropan-2-amine
CID 65136095
1-(3,5-dimethylphenyl)-N-ethyl-4-methylidenehexan-2-amine
CID 66036851
1-butan-2-ylsulfanyl-3-(4-propan-2-ylphenyl)-N-propylpropan-2-amine
CID 65141748
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propan-2-ylsulfanylpropan-2-amine
CID 79709055
1-(3,5-dimethylphenyl)-N-ethyl-5-methoxypentan-2-amine
CID 62605123
1-butan-2-ylsulfanyl-3-(3-chlorophenyl)-N-propylpropan-2-amine
CID 65136450
1-(3-bromo-5-fluorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
CID 79709704

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine (CID 65136261) is 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine is CCNC(CSC(C)CC)Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine?
The InChIKey is MLBBPUNEUFVXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-6-15(5)19-12-17(18-7-2)11-16-9-13(3)8-14(4)10-16/h8-10,15,17-18H,6-7,11-12H2,1-5H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine?
1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine has a molecular weight of 279.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(3,5-dimethylphenyl)-N-ethylpropan-2-amine is sourced from PubChem (CID 65136261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).