5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine

C12H15BClNO2 — CID 142602015

IUPAC5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2cc(Cl)c(NCC3CCC3)cc21
InChIInChI=1S/C12H15BClNO2/c14-11-4-9-7-17-13(16)10(9)5-12(11)15-6-8-2-1-3-8/h4-5,8,15-16H,1-3,6-7H2
InChIKeyBEPICKOTLYLVNQ-UHFFFAOYSA-N
MW251.52 g/mol
LogP1.77
Rot. Bonds3

About 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine

5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 142602015) has the molecular formula C12H15BClNO2 and a molecular weight of 251.52 g/mol. Its IUPAC name is 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID142602015
Molecular FormulaC12H15BClNO2
Molecular Weight251.52 g/mol
Exact Mass251.09
IUPAC Name5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2cc(Cl)c(NCC3CCC3)cc21
InChIInChI=1S/C12H15BClNO2/c14-11-4-9-7-17-13(16)10(9)5-12(11)15-6-8-2-1-3-8/h4-5,8,15-16H,1-3,6-7H2
InChIKeyBEPICKOTLYLVNQ-UHFFFAOYSA-N
XLogP1.77
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.52
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-dichloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142601933
5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 161346504
2,4-dichloro-N-(cyclobutylmethyl)aniline
CID 65458024
6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
CID 142601990
2-chloro-N-(cyclobutylmethyl)-5-(trifluoromethyl)aniline
CID 65460311
2,5-dichloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 104726497
2-chloro-N-(cyclopentylmethyl)-4-fluoroaniline
CID 61343734
2-chloro-N-(cyclopentylmethyl)aniline
CID 61344994
tert-butyl N-(cyclobutylmethyl)-N-(5,7-dichloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 142601995
6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62655263
4-chloro-3-(cyclohexylmethylamino)benzamide
CID 43679468
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 142602015) is 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine is OB1OCc2cc(Cl)c(NCC3CCC3)cc21.
What is the InChIKey of 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is BEPICKOTLYLVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BClNO2/c14-11-4-9-7-17-13(16)10(9)5-12(11)15-6-8-2-1-3-8/h4-5,8,15-16H,1-3,6-7H2.
What are the key properties of 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 251.52 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 142602015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).