N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide

C16H25BN2O3 — CID 166496233

IUPACN-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCCCNc1ccc2c(c1)COB2O
InChIInChI=1S/C16H25BN2O3/c1-4-16(2,3)15(20)19-9-5-8-18-13-6-7-14-12(10-13)11-22-17(14)21/h6-7,10,18,21H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyVFITVKBBUOOKST-UHFFFAOYSA-N
MW304.20 g/mol
LogP1.26
Rot. Bonds7

About N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide

N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide (PubChem CID 166496233) has the molecular formula C16H25BN2O3 and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide
PubChem CID166496233
Molecular FormulaC16H25BN2O3
Molecular Weight304.20 g/mol
Exact Mass304.20
IUPAC NameN-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCCCNc1ccc2c(c1)COB2O
InChIInChI=1S/C16H25BN2O3/c1-4-16(2,3)15(20)19-9-5-8-18-13-6-7-14-12(10-13)11-22-17(14)21/h6-7,10,18,21H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyVFITVKBBUOOKST-UHFFFAOYSA-N
XLogP1.26
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide (CID 166496233) is N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NCCCNc1ccc2c(c1)COB2O.
What is the InChIKey of N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide?
The InChIKey is VFITVKBBUOOKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O3/c1-4-16(2,3)15(20)19-9-5-8-18-13-6-7-14-12(10-13)11-22-17(14)21/h6-7,10,18,21H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide?
N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide has a molecular weight of 304.20 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]propyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 166496233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).