bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine

C31H42B3NO6 — CID 167622711

IUPACbis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine
SMILESCC(C)c1cc(CN)c2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C11H16BNO2.2C10H13BO2/c1-7(2)8-3-9(5-13)10-6-15-12(14)11(10)4-8;2*1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h3-4,7,14H,5-6,13H2,1-2H3;2*3-5,7,12H,6H2,1-2H3
InChIKeyMQYIIQNJADGALO-UHFFFAOYSA-N
MW557.11 g/mol
LogP2.54
Rot. Bonds4

About bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine

bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine (PubChem CID 167622711) has the molecular formula C31H42B3NO6 and a molecular weight of 557.11 g/mol. Its IUPAC name is bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine.

Molecular Properties

Compound Namebis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine
PubChem CID167622711
Molecular FormulaC31H42B3NO6
Molecular Weight557.11 g/mol
Exact Mass557.33
IUPAC Namebis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine
SMILESCC(C)c1cc(CN)c2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C11H16BNO2.2C10H13BO2/c1-7(2)8-3-9(5-13)10-6-15-12(14)11(10)4-8;2*1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h3-4,7,14H,5-6,13H2,1-2H3;2*3-5,7,12H,6H2,1-2H3
InChIKeyMQYIIQNJADGALO-UHFFFAOYSA-N
XLogP2.54
TPSA114.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.11
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine?
The IUPAC name of bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine (CID 167622711) is bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine.
What is the SMILES notation for bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine?
The canonical SMILES for bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine is CC(C)c1cc(CN)c2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine?
The InChIKey is MQYIIQNJADGALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2.2C10H13BO2/c1-7(2)8-3-9(5-13)10-6-15-12(14)11(10)4-8;2*1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h3-4,7,14H,5-6,13H2,1-2H3;2*3-5,7,12H,6H2,1-2H3.
What are the key properties of bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine?
bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine has a molecular weight of 557.11 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine is sourced from PubChem (CID 167622711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).