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

C15H24BNO4 — CID 171191293

IUPAC(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCOc1cccc([C@@H](N)B2OC(C)(C)C(C)(C)O2)c1OC
InChIInChI=1S/C15H24BNO4/c1-14(2)15(3,4)21-16(20-14)13(17)10-8-7-9-11(18-5)12(10)19-6/h7-9,13H,17H2,1-6H3/t13-/m1/s1
InChIKeyJAZNJTQOTVKRKA-CYBMUJFWSA-N
MW293.17 g/mol
LogP2.34
Rot. Bonds4

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

(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191293) has the molecular formula C15H24BNO4 and a molecular weight of 293.17 g/mol. Its IUPAC name is (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191293
Molecular FormulaC15H24BNO4
Molecular Weight293.17 g/mol
Exact Mass293.18
IUPAC Name(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCOc1cccc([C@@H](N)B2OC(C)(C)C(C)(C)O2)c1OC
InChIInChI=1S/C15H24BNO4/c1-14(2)15(3,4)21-16(20-14)13(17)10-8-7-9-11(18-5)12(10)19-6/h7-9,13H,17H2,1-6H3/t13-/m1/s1
InChIKeyJAZNJTQOTVKRKA-CYBMUJFWSA-N
XLogP2.34
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314
methyl 3-(2,3-dimethoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816466
(S)-(2,4-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191328
(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191390
(1S)-1-(2,3-dimethoxyphenyl)-2-methylpropan-1-amine
CID 97011790
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191384
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
(1R,2S)-2-amino-1-(2,3-dimethoxyphenyl)propan-1-ol
CID 28743907
(1S)-1-(2,3-dimethoxyphenyl)prop-2-en-1-amine
CID 171218765
(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66510258
(2S)-2-amino-2-(2,3-dimethoxyphenyl)ethanol
CID 55278202
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol
CID 171191350

Frequently Asked Questions

What is the IUPAC name of (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191293) is (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is COc1cccc([C@@H](N)B2OC(C)(C)C(C)(C)O2)c1OC.
What is the InChIKey of (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is JAZNJTQOTVKRKA-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24BNO4/c1-14(2)15(3,4)21-16(20-14)13(17)10-8-7-9-11(18-5)12(10)19-6/h7-9,13H,17H2,1-6H3/t13-/m1/s1.
What are the key properties of (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 293.17 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).