(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C14H21BBrNO3 — CID 171191390

IUPAC(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCOc1cc(Br)ccc1[C@@H](N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BBrNO3/c1-13(2)14(3,4)20-15(19-13)12(17)10-7-6-9(16)8-11(10)18-5/h6-8,12H,17H2,1-5H3/t12-/m1/s1
InChIKeyCUMZTBZAHUCGJZ-GFCCVEGCSA-N
MW342.04 g/mol
LogP3.09
Rot. Bonds3

About (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191390) has the molecular formula C14H21BBrNO3 and a molecular weight of 342.04 g/mol. Its IUPAC name is (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191390
Molecular FormulaC14H21BBrNO3
Molecular Weight342.04 g/mol
Exact Mass341.08
IUPAC Name(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCOc1cc(Br)ccc1[C@@H](N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BBrNO3/c1-13(2)14(3,4)20-15(19-13)12(17)10-7-6-9(16)8-11(10)18-5/h6-8,12H,17H2,1-5H3/t12-/m1/s1
InChIKeyCUMZTBZAHUCGJZ-GFCCVEGCSA-N
XLogP3.09
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.04
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-(2,4-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191328
(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314
methyl 3-(4-bromo-2-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816177
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine
CID 171191327
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
1-(4-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 112705506
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol
CID 171191350
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
(1R,2S)-1-amino-1-(4-bromo-2-methoxyphenyl)propan-2-ol
CID 130727947
2-amino-1-(4-bromo-2-methoxyphenyl)propan-1-ol
CID 82623849

Frequently Asked Questions

What is the IUPAC name of (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191390) is (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is COc1cc(Br)ccc1[C@@H](N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is CUMZTBZAHUCGJZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21BBrNO3/c1-13(2)14(3,4)20-15(19-13)12(17)10-7-6-9(16)8-11(10)18-5/h6-8,12H,17H2,1-5H3/t12-/m1/s1.
What are the key properties of (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 342.04 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).