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

C16H24BNO3 — CID 170805945

IUPAC[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
SMILESCC1(C)OB(C(=Cc2ccc(CO)cc2)CN)OC1(C)C
InChIInChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)14(10-18)9-12-5-7-13(11-19)8-6-12/h5-9,19H,10-11,18H2,1-4H3
InChIKeyDAFSYTJQXMNXTE-UHFFFAOYSA-N
MW289.18 g/mol
LogP2.15
Rot. Bonds4

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

[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol (PubChem CID 170805945) has the molecular formula C16H24BNO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
PubChem CID170805945
Molecular FormulaC16H24BNO3
Molecular Weight289.18 g/mol
Exact Mass289.18
IUPAC Name[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
SMILESCC1(C)OB(C(=Cc2ccc(CO)cc2)CN)OC1(C)C
InChIInChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)14(10-18)9-12-5-7-13(11-19)8-6-12/h5-9,19H,10-11,18H2,1-4H3
InChIKeyDAFSYTJQXMNXTE-UHFFFAOYSA-N
XLogP2.15
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.15
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

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
3-[4-(2-methylpropyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806568
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170806373
[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]methanol
CID 170806100
[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
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
CID 170806634
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-methylpropanoic acid
CID 170807071
2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
CID 170806270
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-3-ylprop-2-en-1-amine
CID 170805710

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol?
The IUPAC name of [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol (CID 170805945) is [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol.
What is the SMILES notation for [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol?
The canonical SMILES for [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol is CC1(C)OB(C(=Cc2ccc(CO)cc2)CN)OC1(C)C.
What is the InChIKey of [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol?
The InChIKey is DAFSYTJQXMNXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)14(10-18)9-12-5-7-13(11-19)8-6-12/h5-9,19H,10-11,18H2,1-4H3.
What are the key properties of [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol?
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol has a molecular weight of 289.18 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol is sourced from PubChem (CID 170805945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).