CID 89319261

C13H16BNO3 — CID 89319261

IUPAC—
SMILES[B]C(=O)OCc1cc(C)c(NC(=O)CC)c(C)c1
InChIInChI=1S/C13H16BNO3/c1-4-11(16)15-12-8(2)5-10(6-9(12)3)7-18-13(14)17/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyLWJVPCBHIWATGE-UHFFFAOYSA-N
MW245.09 g/mol
LogP2.46
Rot. Bonds4

About CID 89319261

CID 89319261 (PubChem CID 89319261) has the molecular formula C13H16BNO3 and a molecular weight of 245.09 g/mol.

Molecular Properties

Compound NameCID 89319261
PubChem CID89319261
Molecular FormulaC13H16BNO3
Molecular Weight245.09 g/mol
Exact Mass245.12
IUPAC Name—
SMILES[B]C(=O)OCc1cc(C)c(NC(=O)CC)c(C)c1
InChIInChI=1S/C13H16BNO3/c1-4-11(16)15-12-8(2)5-10(6-9(12)3)7-18-13(14)17/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyLWJVPCBHIWATGE-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 89319204
CID 89319204
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
N-(4-fluoro-2,6-dimethylphenyl)propanamide;yttrium
CID 159722509
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
CID 89297635
[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate
CID 89297637
CID 177226802
CID 177226802
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
2-(ethylamino)-N-(4-hydroxy-2,6-dimethylphenyl)acetamide
CID 67573843
N-(2,3,4,5,6-pentamethylphenyl)propanamide
CID 58731539
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
N-(2,4-dimethyl-6-nitrophenyl)propanamide
CID 66522913
2-amino-N-(2,6-dimethyl-4-propoxyphenyl)acetamide
CID 12546882

Frequently Asked Questions

What is the IUPAC name of CID 89319261?
The IUPAC name of CID 89319261 (CID 89319261) is not available.
What is the SMILES notation for CID 89319261?
The canonical SMILES for CID 89319261 is [B]C(=O)OCc1cc(C)c(NC(=O)CC)c(C)c1.
What is the InChIKey of CID 89319261?
The InChIKey is LWJVPCBHIWATGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO3/c1-4-11(16)15-12-8(2)5-10(6-9(12)3)7-18-13(14)17/h5-6H,4,7H2,1-3H3,(H,15,16).
What are the key properties of CID 89319261?
CID 89319261 has a molecular weight of 245.09 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89319261 is sourced from PubChem (CID 89319261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).