2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid

C13H23NO4S — CID 3055255

IUPAC2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid
SMILESCC(C)(C)NCC(O)c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C12H19NO.CH4O3S/c1-12(2,3)13-9-11(14)10-7-5-4-6-8-10;1-5(2,3)4/h4-8,11,13-14H,9H2,1-3H3;1H3,(H,2,3,4)
InChIKeyCRODBIWPGWQUPT-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.61
Rot. Bonds3

About 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid

2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid (PubChem CID 3055255) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid
PubChem CID3055255
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid
SMILESCC(C)(C)NCC(O)c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C12H19NO.CH4O3S/c1-12(2,3)13-9-11(14)10-7-5-4-6-8-10;1-5(2,3)4/h4-8,11,13-14H,9H2,1-3H3;1H3,(H,2,3,4)
InChIKeyCRODBIWPGWQUPT-UHFFFAOYSA-N
XLogP1.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid?
The IUPAC name of 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid (CID 3055255) is 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid.
What is the SMILES notation for 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid?
The canonical SMILES for 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid is CC(C)(C)NCC(O)c1ccccc1.CS(=O)(=O)O.
What is the InChIKey of 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid?
The InChIKey is CRODBIWPGWQUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.CH4O3S/c1-12(2,3)13-9-11(14)10-7-5-4-6-8-10;1-5(2,3)4/h4-8,11,13-14H,9H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid?
2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid has a molecular weight of 289.40 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-phenylethanol;methanesulfonic acid is sourced from PubChem (CID 3055255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).