(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C14H21BBrNO2 — CID 171191039

IUPAC(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCc1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1Br
InChIInChI=1S/C14H21BBrNO2/c1-9-6-7-10(8-11(9)16)12(17)15-18-13(2,3)14(4,5)19-15/h6-8,12H,17H2,1-5H3/t12-/m0/s1
InChIKeyVKURQHRWIQNZEV-LBPRGKRZSA-N
MW326.04 g/mol
LogP3.39
Rot. Bonds2

About (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191039) has the molecular formula C14H21BBrNO2 and a molecular weight of 326.04 g/mol. Its IUPAC name is (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191039
Molecular FormulaC14H21BBrNO2
Molecular Weight326.04 g/mol
Exact Mass325.08
IUPAC Name(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCc1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1Br
InChIInChI=1S/C14H21BBrNO2/c1-9-6-7-10(8-11(9)16)12(17)15-18-13(2,3)14(4,5)19-15/h6-8,12H,17H2,1-5H3/t12-/m0/s1
InChIKeyVKURQHRWIQNZEV-LBPRGKRZSA-N
XLogP3.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.04
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
CID 171191531
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
(R)-(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191111
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191382
(S)-1H-indol-6-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191399
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
(1R)-1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-amine
CID 130731554
1-(3-bromo-4-methylphenyl)propane-1,2-diamine
CID 131002270
(3-bromo-4-methylphenyl)-(5-ethylfuran-2-yl)methanamine
CID 81472297

Frequently Asked Questions

What is the IUPAC name of (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191039) is (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is Cc1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1Br.
What is the InChIKey of (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is VKURQHRWIQNZEV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21BBrNO2/c1-9-6-7-10(8-11(9)16)12(17)15-18-13(2,3)14(4,5)19-15/h6-8,12H,17H2,1-5H3/t12-/m0/s1.
What are the key properties of (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 326.04 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).