2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole

C22H32B2Cl2N2O5 — CID 159346113

IUPAC2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole
SMILESCCC(N)CO.CCC(N)COB1OCc2cc(Cl)ccc21.OB1OCc2cc(Cl)ccc21
InChIInChI=1S/C11H15BClNO2.C7H6BClO2.C4H11NO/c1-2-10(14)7-16-12-11-4-3-9(13)5-8(11)6-15-12;9-6-1-2-7-5(3-6)4-11-8(7)10;1-2-4(5)3-6/h3-5,10H,2,6-7,14H2,1H3;1-3,10H,4H2;4,6H,2-3,5H2,1H3
InChIKeyLGTBUATYBAYLHN-UHFFFAOYSA-N
MW497.04 g/mol
LogP1.59
Rot. Bonds6

About 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole

2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 159346113) has the molecular formula C22H32B2Cl2N2O5 and a molecular weight of 497.04 g/mol. Its IUPAC name is 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID159346113
Molecular FormulaC22H32B2Cl2N2O5
Molecular Weight497.04 g/mol
Exact Mass496.19
IUPAC Name2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole
SMILESCCC(N)CO.CCC(N)COB1OCc2cc(Cl)ccc21.OB1OCc2cc(Cl)ccc21
InChIInChI=1S/C11H15BClNO2.C7H6BClO2.C4H11NO/c1-2-10(14)7-16-12-11-4-3-9(13)5-8(11)6-15-12;9-6-1-2-7-5(3-6)4-11-8(7)10;1-2-4(5)3-6/h3-5,10H,2,6-7,14H2,1H3;1-3,10H,4H2;4,6H,2-3,5H2,1H3
InChIKeyLGTBUATYBAYLHN-UHFFFAOYSA-N
XLogP1.59
TPSA120.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 51.59
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 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole (CID 159346113) is 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole is CCC(N)CO.CCC(N)COB1OCc2cc(Cl)ccc21.OB1OCc2cc(Cl)ccc21.
What is the InChIKey of 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is LGTBUATYBAYLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BClNO2.C7H6BClO2.C4H11NO/c1-2-10(14)7-16-12-11-4-3-9(13)5-8(11)6-15-12;9-6-1-2-7-5(3-6)4-11-8(7)10;1-2-4(5)3-6/h3-5,10H,2,6-7,14H2,1H3;1-3,10H,4H2;4,6H,2-3,5H2,1H3.
What are the key properties of 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 497.04 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 159346113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).