1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol

C17H29NOS — CID 103717064

IUPAC1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-13(18-11-17(5,19)12-20-6)14-7-9-15(10-8-14)16(2,3)4/h7-10,13,18-19H,11-12H2,1-6H3
InChIKeyNBCINAIXYOMPGC-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.75
Rot. Bonds6

About 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 103717064) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID103717064
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-13(18-11-17(5,19)12-20-6)14-7-9-15(10-8-14)16(2,3)4/h7-10,13,18-19H,11-12H2,1-6H3
InChIKeyNBCINAIXYOMPGC-UHFFFAOYSA-N
XLogP3.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103910876
3-[1-(4-tert-butylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414849
1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 113261870
1-(benzhydrylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 103948401
2-methyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol
CID 113246998
1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 104930502
2-methyl-1-methylsulfanyl-3-[1-(1,3-thiazol-4-yl)ethylamino]propan-2-ol
CID 115879356
1-(dimethylamino)-2-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-ol
CID 103904363
1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 103921443
1-(but-3-en-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246962
2-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63868258
2-methyl-3-(1-pyridin-4-ylethylamino)propane-1,2-diol
CID 66170728

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 103717064) is 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is NBCINAIXYOMPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-13(18-11-17(5,19)12-20-6)14-7-9-15(10-8-14)16(2,3)4/h7-10,13,18-19H,11-12H2,1-6H3.
What are the key properties of 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 295.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 103717064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).