2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol

C17H26BNO3 — CID 170806270

IUPAC2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
SMILESCC1(C)OB(C(=Cc2cccc(CCO)c2)CN)OC1(C)C
InChIInChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15(12-19)11-14-7-5-6-13(10-14)8-9-20/h5-7,10-11,20H,8-9,12,19H2,1-4H3
InChIKeySURYPZCDCSFXFC-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.19
Rot. Bonds5

About 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol

2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol (PubChem CID 170806270) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
PubChem CID170806270
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC Name2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
SMILESCC1(C)OB(C(=Cc2cccc(CCO)c2)CN)OC1(C)C
InChIInChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15(12-19)11-14-7-5-6-13(10-14)8-9-20/h5-7,10-11,20H,8-9,12,19H2,1-4H3
InChIKeySURYPZCDCSFXFC-UHFFFAOYSA-N
XLogP2.19
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.19
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

2-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
CID 170814415
3-[3-(2-aminoethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803118
3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol
CID 170806650
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170806696
[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol
CID 170806245
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]methanol
CID 170806243
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815
[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]methanol
CID 170806100
3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805858
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol?
The IUPAC name of 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol (CID 170806270) is 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol.
What is the SMILES notation for 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol?
The canonical SMILES for 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol is CC1(C)OB(C(=Cc2cccc(CCO)c2)CN)OC1(C)C.
What is the InChIKey of 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol?
The InChIKey is SURYPZCDCSFXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15(12-19)11-14-7-5-6-13(10-14)8-9-20/h5-7,10-11,20H,8-9,12,19H2,1-4H3.
What are the key properties of 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol?
2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol has a molecular weight of 303.21 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol is sourced from PubChem (CID 170806270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).