(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine

C16H26BNO5 — CID 171191327

IUPAC(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine
SMILESCOc1cc(OC)c([C@@H](N)B2OC(C)(C)C(C)(C)O2)c(OC)c1
InChIInChI=1S/C16H26BNO5/c1-15(2)16(3,4)23-17(22-15)14(18)13-11(20-6)8-10(19-5)9-12(13)21-7/h8-9,14H,18H2,1-7H3/t14-/m1/s1
InChIKeyBEQIOOGQWQFOIV-CQSZACIVSA-N
MW323.20 g/mol
LogP2.34
Rot. Bonds5

About (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine

(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine (PubChem CID 171191327) has the molecular formula C16H26BNO5 and a molecular weight of 323.20 g/mol. Its IUPAC name is (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine
PubChem CID171191327
Molecular FormulaC16H26BNO5
Molecular Weight323.20 g/mol
Exact Mass323.19
IUPAC Name(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine
SMILESCOc1cc(OC)c([C@@H](N)B2OC(C)(C)C(C)(C)O2)c(OC)c1
InChIInChI=1S/C16H26BNO5/c1-15(2)16(3,4)23-17(22-15)14(18)13-11(20-6)8-10(19-5)9-12(13)21-7/h8-9,14H,18H2,1-7H3/t14-/m1/s1
InChIKeyBEQIOOGQWQFOIV-CQSZACIVSA-N
XLogP2.34
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3,5-dimethoxyphenol
CID 171191350
(R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191241
(S)-(2,4-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191328
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543
(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191390
(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191293
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2-amino-2-(2,4,6-trimethoxyphenyl)acetonitrile
CID 43344273
hydrazinyl-(2,4,6-trimethoxyphenyl)methanamine
CID 116947477
2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane
CID 159386589

Frequently Asked Questions

What is the IUPAC name of (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine?
The IUPAC name of (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine (CID 171191327) is (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine.
What is the SMILES notation for (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine?
The canonical SMILES for (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine is COc1cc(OC)c([C@@H](N)B2OC(C)(C)C(C)(C)O2)c(OC)c1.
What is the InChIKey of (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine?
The InChIKey is BEQIOOGQWQFOIV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26BNO5/c1-15(2)16(3,4)23-17(22-15)14(18)13-11(20-6)8-10(19-5)9-12(13)21-7/h8-9,14H,18H2,1-7H3/t14-/m1/s1.
What are the key properties of (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine?
(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine has a molecular weight of 323.20 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine is sourced from PubChem (CID 171191327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).