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

C15H24BNO3 — CID 171191543

IUPAC(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCOc1ccc([C@@H](N)B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C15H24BNO3/c1-10-9-11(7-8-12(10)18-6)13(17)16-19-14(2,3)15(4,5)20-16/h7-9,13H,17H2,1-6H3/t13-/m1/s1
InChIKeyXNMNYWWOANXIDB-CYBMUJFWSA-N
MW277.17 g/mol
LogP2.63
Rot. Bonds3

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

(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191543) has the molecular formula C15H24BNO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191543
Molecular FormulaC15H24BNO3
Molecular Weight277.17 g/mol
Exact Mass277.18
IUPAC Name(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCOc1ccc([C@@H](N)B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C15H24BNO3/c1-10-9-11(7-8-12(10)18-6)13(17)16-19-14(2,3)15(4,5)20-16/h7-9,13H,17H2,1-6H3/t13-/m1/s1
InChIKeyXNMNYWWOANXIDB-CYBMUJFWSA-N
XLogP2.63
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.63
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)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191390
(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191447
(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine
CID 171191327
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol
CID 171191350
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-amine
CID 43379636
(1S)-1-(4-methoxy-3-methylphenyl)ethane-1,2-diamine
CID 55278362
(4-methoxy-3-methylphenyl)-(4-methylphenyl)methanamine
CID 43379645
(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191293
(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethanamine
CID 56971873
(R)-(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191111

Frequently Asked Questions

What is the IUPAC name of (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191543) is (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is COc1ccc([C@@H](N)B2OC(C)(C)C(C)(C)O2)cc1C.
What is the InChIKey of (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is XNMNYWWOANXIDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24BNO3/c1-10-9-11(7-8-12(10)18-6)13(17)16-19-14(2,3)15(4,5)20-16/h7-9,13H,17H2,1-6H3/t13-/m1/s1.
What are the key properties of (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 277.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).