4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine

C30H32B2N2O7 — CID 157428038

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine
SMILESCN.CNCc1ccc(Oc2ccc3c(c2)COB3O)cc1.O=Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C15H16BNO3.C14H11BO4.CH5N/c1-17-9-11-2-4-13(5-3-11)20-14-6-7-15-12(8-14)10-19-16(15)18;16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17;1-2/h2-8,17-18H,9-10H2,1H3;1-8,17H,9H2;2H2,1H3
InChIKeyBQEQTQPQJKBNMV-UHFFFAOYSA-N
MW554.22 g/mol
LogP2.50
Rot. Bonds7

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine (PubChem CID 157428038) has the molecular formula C30H32B2N2O7 and a molecular weight of 554.22 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine
PubChem CID157428038
Molecular FormulaC30H32B2N2O7
Molecular Weight554.22 g/mol
Exact Mass554.24
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine
SMILESCN.CNCc1ccc(Oc2ccc3c(c2)COB3O)cc1.O=Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C15H16BNO3.C14H11BO4.CH5N/c1-17-9-11-2-4-13(5-3-11)20-14-6-7-15-12(8-14)10-19-16(15)18;16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17;1-2/h2-8,17-18H,9-10H2,1H3;1-8,17H,9H2;2H2,1H3
InChIKeyBQEQTQPQJKBNMV-UHFFFAOYSA-N
XLogP2.50
TPSA132.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.22
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
CID 69497501
furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol
CID 163892777
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382
2-methyl-4-[4-(methylaminomethyl)phenoxy]benzamide
CID 106486919
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate
CID 162111388
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzaldehyde
CID 23433219
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066
[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole
CID 158117231
methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
CID 139271327

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine (CID 157428038) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine is CN.CNCc1ccc(Oc2ccc3c(c2)COB3O)cc1.O=Cc1ccc(Oc2ccc3c(c2)COB3O)cc1.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine?
The InChIKey is BQEQTQPQJKBNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BNO3.C14H11BO4.CH5N/c1-17-9-11-2-4-13(5-3-11)20-14-6-7-15-12(8-14)10-19-16(15)18;16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17;1-2/h2-8,17-18H,9-10H2,1H3;1-8,17H,9H2;2H2,1H3.
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine?
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine has a molecular weight of 554.22 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine is sourced from PubChem (CID 157428038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).