CID 153349668

C13H19B2NO3 — CID 153349668

IUPAC—
SMILES[B]C([B])(O)c1cc([C@H](O)CNC(C)(C)C)ccc1O
InChIInChI=1S/C13H19B2NO3/c1-12(2,3)16-7-11(18)8-4-5-10(17)9(6-8)13(14,15)19/h4-6,11,16-19H,7H2,1-3H3/t11-/m1/s1
InChIKeyRIFPGDZUMKSVLZ-LLVKDONJSA-N
MW258.92 g/mol
LogP0.25
Rot. Bonds4

About CID 153349668

CID 153349668 (PubChem CID 153349668) has the molecular formula C13H19B2NO3 and a molecular weight of 258.92 g/mol.

Molecular Properties

Compound NameCID 153349668
PubChem CID153349668
Molecular FormulaC13H19B2NO3
Molecular Weight258.92 g/mol
Exact Mass259.16
IUPAC Name—
SMILES[B]C([B])(O)c1cc([C@H](O)CNC(C)(C)C)ccc1O
InChIInChI=1S/C13H19B2NO3/c1-12(2,3)16-7-11(18)8-4-5-10(17)9(6-8)13(14,15)19/h4-6,11,16-19H,7H2,1-3H3/t11-/m1/s1
InChIKeyRIFPGDZUMKSVLZ-LLVKDONJSA-N
XLogP0.25
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.92
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
CID 127256212
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
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4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253
4-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 71314580
1-[4-amino-3-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
CID 13355740
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 171380564

Frequently Asked Questions

What is the IUPAC name of CID 153349668?
The IUPAC name of CID 153349668 (CID 153349668) is not available.
What is the SMILES notation for CID 153349668?
The canonical SMILES for CID 153349668 is [B]C([B])(O)c1cc([C@H](O)CNC(C)(C)C)ccc1O.
What is the InChIKey of CID 153349668?
The InChIKey is RIFPGDZUMKSVLZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19B2NO3/c1-12(2,3)16-7-11(18)8-4-5-10(17)9(6-8)13(14,15)19/h4-6,11,16-19H,7H2,1-3H3/t11-/m1/s1.
What are the key properties of CID 153349668?
CID 153349668 has a molecular weight of 258.92 g/mol, XLogP of 0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153349668 is sourced from PubChem (CID 153349668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).