1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol

C17H29NOS — CID 114497084

IUPAC1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CSc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-13(2)17(6,19)12-20-15-9-7-14(8-10-15)11-18-16(3,4)5/h7-10,13,18-19H,11-12H2,1-6H3
InChIKeyDEMGJFMIHNQGSZ-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.07
Rot. Bonds6

About 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol

1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol (PubChem CID 114497084) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol
PubChem CID114497084
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CSc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-13(2)17(6,19)12-20-15-9-7-14(8-10-15)11-18-16(3,4)5/h7-10,13,18-19H,11-12H2,1-6H3
InChIKeyDEMGJFMIHNQGSZ-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2-methylpropan-2-ol
CID 113384910
2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497087
3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497082
2-methyl-N-[(4-propylsulfanylphenyl)methyl]propan-2-amine
CID 63804855
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone
CID 114496985
2,3-dimethyl-1-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 114497016
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
2-methyl-N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63806927
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine
CID 155479405
2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
CID 59597807
2-methyl-N-[[6-(2-methylpropylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80639399

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol (CID 114497084) is 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol is CC(C)C(C)(O)CSc1ccc(CNC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol?
The InChIKey is DEMGJFMIHNQGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-13(2)17(6,19)12-20-15-9-7-14(8-10-15)11-18-16(3,4)5/h7-10,13,18-19H,11-12H2,1-6H3.
What are the key properties of 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol?
1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol has a molecular weight of 295.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114497084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).