4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol

C15H24BNO5 — CID 171191350

IUPAC4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)cc(OC)c1[C@@H](N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO5/c1-14(2)15(3,4)22-16(21-14)13(17)12-10(19-5)7-9(18)8-11(12)20-6/h7-8,13,18H,17H2,1-6H3/t13-/m1/s1
InChIKeyWNCMPMRBVNXQEE-CYBMUJFWSA-N
MW309.17 g/mol
LogP2.04
Rot. Bonds4

About 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol

4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol (PubChem CID 171191350) has the molecular formula C15H24BNO5 and a molecular weight of 309.17 g/mol. Its IUPAC name is 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol
PubChem CID171191350
Molecular FormulaC15H24BNO5
Molecular Weight309.17 g/mol
Exact Mass309.17
IUPAC Name4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)cc(OC)c1[C@@H](N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO5/c1-14(2)15(3,4)22-16(21-14)13(17)12-10(19-5)7-9(18)8-11(12)20-6/h7-8,13,18H,17H2,1-6H3/t13-/m1/s1
InChIKeyWNCMPMRBVNXQEE-CYBMUJFWSA-N
XLogP2.04
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine
CID 171191327
(R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191241
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543
(S)-(2,4-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191328
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191590
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191250
(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191390
4-[(1S)-1-aminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221934
(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191293
4-[(1S)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171202373
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol?
The IUPAC name of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol (CID 171191350) is 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol?
The canonical SMILES for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol is COc1cc(O)cc(OC)c1[C@@H](N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol?
The InChIKey is WNCMPMRBVNXQEE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24BNO5/c1-14(2)15(3,4)22-16(21-14)13(17)12-10(19-5)7-9(18)8-11(12)20-6/h7-8,13,18H,17H2,1-6H3/t13-/m1/s1.
What are the key properties of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol?
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol has a molecular weight of 309.17 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171191350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).