(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine

C11H16BNO3 — CID 157207276

IUPAC(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESCCCOc1ccc2c(c1)B(O)OC2CN
InChIInChI=1S/C11H16BNO3/c1-2-5-15-8-3-4-9-10(6-8)12(14)16-11(9)7-13/h3-4,6,11,14H,2,5,7,13H2,1H3
InChIKeyARMPWFRAEWIFIG-UHFFFAOYSA-N
MW221.06 g/mol
LogP0.19
Rot. Bonds4

About (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine

(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine (PubChem CID 157207276) has the molecular formula C11H16BNO3 and a molecular weight of 221.06 g/mol. Its IUPAC name is (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine.

Molecular Properties

Compound Name(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
PubChem CID157207276
Molecular FormulaC11H16BNO3
Molecular Weight221.06 g/mol
Exact Mass221.12
IUPAC Name(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESCCCOc1ccc2c(c1)B(O)OC2CN
InChIInChI=1S/C11H16BNO3/c1-2-5-15-8-3-4-9-10(6-8)12(14)16-11(9)7-13/h3-4,6,11,14H,2,5,7,13H2,1H3
InChIKeyARMPWFRAEWIFIG-UHFFFAOYSA-N
XLogP0.19
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 50.19
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

acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
CID 68646142
[3-(aminomethyl)-6-(2-hydroxyethoxy)-3H-2,1-benzoxaborol-1-yl] acetate
CID 68646340
methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
CID 70956013
2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)ethanol
CID 59525392
1-[2-[6-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]hex-1-enyl]-5-carboxy-8-methyl-4-oxo-1-azabicyclo[4.2.0]octa-2,5-dien-3-yl]ethylidenetungsten
CID 58277051
[(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine
CID 158447214
(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 56944555
1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
CID 59525424
ethane;(6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 144986736
(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 69280936
3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 53495382
3-methyl-6-propoxy-2,3-dihydro-1H-inden-1-ol
CID 63820639

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The IUPAC name of (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine (CID 157207276) is (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine.
What is the SMILES notation for (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The canonical SMILES for (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine is CCCOc1ccc2c(c1)B(O)OC2CN.
What is the InChIKey of (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The InChIKey is ARMPWFRAEWIFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO3/c1-2-5-15-8-3-4-9-10(6-8)12(14)16-11(9)7-13/h3-4,6,11,14H,2,5,7,13H2,1H3.
What are the key properties of (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine?
(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine has a molecular weight of 221.06 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine is sourced from PubChem (CID 157207276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).