[4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

C16H18BNO3 — CID 144781269

IUPAC[4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESCCc1c(Oc2ccc(CN)cc2)ccc2c1B(O)OC2
InChIInChI=1S/C16H18BNO3/c1-2-14-15(8-5-12-10-20-17(19)16(12)14)21-13-6-3-11(9-18)4-7-13/h3-8,19H,2,9-10,18H2,1H3
InChIKeyBRUJSDARXFOGAQ-UHFFFAOYSA-N
MW283.14 g/mol
LogP1.72
Rot. Bonds4

About [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

[4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (PubChem CID 144781269) has the molecular formula C16H18BNO3 and a molecular weight of 283.14 g/mol. Its IUPAC name is [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
PubChem CID144781269
Molecular FormulaC16H18BNO3
Molecular Weight283.14 g/mol
Exact Mass283.14
IUPAC Name[4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESCCc1c(Oc2ccc(CN)cc2)ccc2c1B(O)OC2
InChIInChI=1S/C16H18BNO3/c1-2-14-15(8-5-12-10-20-17(19)16(12)14)21-13-6-3-11(9-18)4-7-13/h3-8,19H,2,9-10,18H2,1H3
InChIKeyBRUJSDARXFOGAQ-UHFFFAOYSA-N
XLogP1.72
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90459081
2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
CID 57451835
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
[4-(2,3,5-trimethylphenoxy)phenyl]methanamine
CID 20986827
2-[4-(aminomethyl)phenoxy]-4-methylbenzamide
CID 106485646
[3-methyl-4-(4-methylphenoxy)phenyl]methanamine
CID 55025691
1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole
CID 130120936
ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
CID 145362817
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
[3-chloro-4-(4-propoxyphenoxy)phenyl]methanamine
CID 63087182
5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole
CID 142601937
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849

Frequently Asked Questions

What is the IUPAC name of [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The IUPAC name of [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (CID 144781269) is [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.
What is the SMILES notation for [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The canonical SMILES for [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is CCc1c(Oc2ccc(CN)cc2)ccc2c1B(O)OC2.
What is the InChIKey of [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The InChIKey is BRUJSDARXFOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO3/c1-2-14-15(8-5-12-10-20-17(19)16(12)14)21-13-6-3-11(9-18)4-7-13/h3-8,19H,2,9-10,18H2,1H3.
What are the key properties of [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
[4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine has a molecular weight of 283.14 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is sourced from PubChem (CID 144781269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).