(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine

C16H18BNO3 — CID 56944646

IUPAC(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESCCOc1ccc(-c2ccccc2)c2c1B(O)OC2CN
InChIInChI=1S/C16H18BNO3/c1-2-20-13-9-8-12(11-6-4-3-5-7-11)15-14(10-18)21-17(19)16(13)15/h3-9,14,19H,2,10,18H2,1H3
InChIKeySNXKKAJCUSEVJK-UHFFFAOYSA-N
MW283.14 g/mol
LogP1.47
Rot. Bonds4

About (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine

(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine (PubChem CID 56944646) has the molecular formula C16H18BNO3 and a molecular weight of 283.14 g/mol. Its IUPAC name is (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine.

Molecular Properties

Compound Name(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine
PubChem CID56944646
Molecular FormulaC16H18BNO3
Molecular Weight283.14 g/mol
Exact Mass283.14
IUPAC Name(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESCCOc1ccc(-c2ccccc2)c2c1B(O)OC2CN
InChIInChI=1S/C16H18BNO3/c1-2-20-13-9-8-12(11-6-4-3-5-7-11)15-14(10-18)21-17(19)16(13)15/h3-9,14,19H,2,10,18H2,1H3
InChIKeySNXKKAJCUSEVJK-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
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

(4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 66695349
2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
CID 145137469
2-[[(3S)-3-(aminomethyl)-1-hydroxy-4-iodo-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
CID 149417122
(7-ethoxy-1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
CID 56944752
(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 69280936
1-[[3-(aminomethyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-ol
CID 145137460
(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 56944555
3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 53495382
[(3S)-5-phenyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine
CID 140843066
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
2,4-diethoxy-1-phenylbenzene
CID 132889855
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162084085

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine?
The IUPAC name of (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine (CID 56944646) is (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine.
What is the SMILES notation for (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine?
The canonical SMILES for (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine is CCOc1ccc(-c2ccccc2)c2c1B(O)OC2CN.
What is the InChIKey of (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine?
The InChIKey is SNXKKAJCUSEVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO3/c1-2-20-13-9-8-12(11-6-4-3-5-7-11)15-14(10-18)21-17(19)16(13)15/h3-9,14,19H,2,10,18H2,1H3.
What are the key properties of (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine?
(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine has a molecular weight of 283.14 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine is sourced from PubChem (CID 56944646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).