3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C15H20BCl2NO3 — CID 170801511

IUPAC3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(N)c(Cl)c2Cl)CO)OC1(C)C
InChIInChI=1S/C15H20BCl2NO3/c1-14(2)15(3,4)22-16(21-14)10(8-20)7-9-5-6-11(19)13(18)12(9)17/h5-7,20H,8,19H2,1-4H3
InChIKeyKFWNJQNXUWQIEM-UHFFFAOYSA-N
MW344.05 g/mol
LogP3.58
Rot. Bonds3

About 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170801511) has the molecular formula C15H20BCl2NO3 and a molecular weight of 344.05 g/mol. Its IUPAC name is 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170801511
Molecular FormulaC15H20BCl2NO3
Molecular Weight344.05 g/mol
Exact Mass343.09
IUPAC Name3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2ccc(N)c(Cl)c2Cl)CO)OC1(C)C
InChIInChI=1S/C15H20BCl2NO3/c1-14(2)15(3,4)22-16(21-14)10(8-20)7-9-5-6-11(19)13(18)12(9)17/h5-7,20H,8,19H2,1-4H3
InChIKeyKFWNJQNXUWQIEM-UHFFFAOYSA-N
XLogP3.58
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.05
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801410
3-(2,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801003
3-(2-amino-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801546
3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802053
3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801343
methyl 3-amino-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170802029
2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170801396
5-bromo-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802379
4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801342
3-[4-fluoro-2-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801327
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
2-chloro-4-fluoro-6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170801393

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170801511) is 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C)OB(C(=Cc2ccc(N)c(Cl)c2Cl)CO)OC1(C)C.
What is the InChIKey of 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is KFWNJQNXUWQIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BCl2NO3/c1-14(2)15(3,4)22-16(21-14)10(8-20)7-9-5-6-11(19)13(18)12(9)17/h5-7,20H,8,19H2,1-4H3.
What are the key properties of 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 344.05 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170801511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).