3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C15H24BNO3 — CID 20775191

IUPAC3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(N(C)C)c1
InChIInChI=1S/C15H24BNO3/c1-14(2)15(3,4)20-16(19-14)11-8-12(17(5)6)10-13(9-11)18-7/h8-10H,1-7H3
InChIKeyCPNHYZCBRJCKEV-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.06
Rot. Bonds3

About 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 20775191) has the molecular formula C15H24BNO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID20775191
Molecular FormulaC15H24BNO3
Molecular Weight277.17 g/mol
Exact Mass277.18
IUPAC Name3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(N(C)C)c1
InChIInChI=1S/C15H24BNO3/c1-14(2)15(3,4)20-16(19-14)11-8-12(17(5)6)10-13(9-11)18-7/h8-10H,1-7H3
InChIKeyCPNHYZCBRJCKEV-UHFFFAOYSA-N
XLogP2.06
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
2-(3-methoxy-5-propan-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891377
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644907
(Z)-but-2-ene;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 143635290
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
CID 172644599
CID 136702031
CID 136702031
2-bromo-1,3,5-trimethoxybenzene;4,4,5,5-tetramethyl-2-(2,4,6-trimethoxyphenyl)-1,3,2-dioxaborolane
CID 159386589
2-(3,5-dimethoxyphenyl)-3,3,4,4-tetramethyloxaboretane
CID 143462865

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 20775191) is 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(N(C)C)c1.
What is the InChIKey of 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is CPNHYZCBRJCKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO3/c1-14(2)15(3,4)20-16(19-14)11-8-12(17(5)6)10-13(9-11)18-7/h8-10H,1-7H3.
What are the key properties of 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 277.17 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 20775191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).