4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline

C15H15BClNO2 — CID 164617486

IUPAC4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OB(O)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H15BClNO2/c1-18(2)12-6-3-10(4-7-12)15-13-9-11(17)5-8-14(13)16(19)20-15/h3-9,15,19H,1-2H3
InChIKeyBBNXKBWPPCQJID-UHFFFAOYSA-N
MW287.56 g/mol
LogP2.21
Rot. Bonds2

About 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline

4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline (PubChem CID 164617486) has the molecular formula C15H15BClNO2 and a molecular weight of 287.56 g/mol. Its IUPAC name is 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
PubChem CID164617486
Molecular FormulaC15H15BClNO2
Molecular Weight287.56 g/mol
Exact Mass287.09
IUPAC Name4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2OB(O)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H15BClNO2/c1-18(2)12-6-3-10(4-7-12)15-13-9-11(17)5-8-14(13)16(19)20-15/h3-9,15,19H,1-2H3
InChIKeyBBNXKBWPPCQJID-UHFFFAOYSA-N
XLogP2.21
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.56
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164612469
1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine
CID 164613159
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
CID 164626810
4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164629053
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164629098
4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164613566
4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
CID 164616111
4-Chloro-alpha-(4-(dimethylamino)phenyl)benzenemethanol
CID 2757474
1-[3-chloro-4-(3-fluoro-N-methylanilino)phenyl]ethanol
CID 55130733
(1S)-1-[3-chloro-4-(3-fluoro-N-methylanilino)phenyl]ethanol
CID 55184681
1-[4-[(3-Chlorophenyl)methyl-methylamino]-3-fluorophenyl]ethanol
CID 61417310
1-[3-chloro-4-(2-fluoro-N-methylanilino)phenyl]ethanol
CID 62910622

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline (CID 164617486) is 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2OB(O)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
The InChIKey is BBNXKBWPPCQJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BClNO2/c1-18(2)12-6-3-10(4-7-12)15-13-9-11(17)5-8-14(13)16(19)20-15/h3-9,15,19H,1-2H3.
What are the key properties of 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline?
4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline has a molecular weight of 287.56 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline is sourced from PubChem (CID 164617486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).