4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol

C16H26BNO4 — CID 171882295

IUPAC4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
SMILESCC1(C)OB(c2cccc(C(O)C(O)CCN)c2)OC1(C)C
InChIInChI=1S/C16H26BNO4/c1-15(2)16(3,4)22-17(21-15)12-7-5-6-11(10-12)14(20)13(19)8-9-18/h5-7,10,13-14,19-20H,8-9,18H2,1-4H3
InChIKeyVUEQKGWCAVRGFJ-UHFFFAOYSA-N
MW307.20 g/mol
LogP0.73
Rot. Bonds5

About 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol

4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol (PubChem CID 171882295) has the molecular formula C16H26BNO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
PubChem CID171882295
Molecular FormulaC16H26BNO4
Molecular Weight307.20 g/mol
Exact Mass307.20
IUPAC Name4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
SMILESCC1(C)OB(c2cccc(C(O)C(O)CCN)c2)OC1(C)C
InChIInChI=1S/C16H26BNO4/c1-15(2)16(3,4)22-17(21-15)12-7-5-6-11(10-12)14(20)13(19)8-9-18/h5-7,10,13-14,19-20H,8-9,18H2,1-4H3
InChIKeyVUEQKGWCAVRGFJ-UHFFFAOYSA-N
XLogP0.73
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol?
The IUPAC name of 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol (CID 171882295) is 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol is CC1(C)OB(c2cccc(C(O)C(O)CCN)c2)OC1(C)C.
What is the InChIKey of 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol?
The InChIKey is VUEQKGWCAVRGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO4/c1-15(2)16(3,4)22-17(21-15)12-7-5-6-11(10-12)14(20)13(19)8-9-18/h5-7,10,13-14,19-20H,8-9,18H2,1-4H3.
What are the key properties of 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol?
4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol has a molecular weight of 307.20 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171882295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).