4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C20H25BN2O5 — CID 75486340

IUPAC4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1ccc(Cc2cc(B3OC(C)(C)C(C)(C)O3)c(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25BN2O5/c1-19(2)20(3,4)28-21(27-19)16-11-14(12-17(18(16)22)23(24)25)10-13-6-8-15(26-5)9-7-13/h6-9,11-12H,10,22H2,1-5H3
InChIKeyQUPSXSZTSXKHJU-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.08
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 75486340) has the molecular formula C20H25BN2O5 and a molecular weight of 384.24 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID75486340
Molecular FormulaC20H25BN2O5
Molecular Weight384.24 g/mol
Exact Mass384.19
IUPAC Name4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCOc1ccc(Cc2cc(B3OC(C)(C)C(C)(C)O3)c(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H25BN2O5/c1-19(2)20(3,4)28-21(27-19)16-11-14(12-17(18(16)22)23(24)25)10-13-6-8-15(26-5)9-7-13/h6-9,11-12H,10,22H2,1-5H3
InChIKeyQUPSXSZTSXKHJU-UHFFFAOYSA-N
XLogP3.08
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 75487129
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan
CID 168525951
N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
CID 168653971
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
CID 62208050
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione
CID 168517320
2-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 150868351
1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
CID 168637991
2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140961356
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 75486340) is 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is COc1ccc(Cc2cc(B3OC(C)(C)C(C)(C)O3)c(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is QUPSXSZTSXKHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O5/c1-19(2)20(3,4)28-21(27-19)16-11-14(12-17(18(16)22)23(24)25)10-13-6-8-15(26-5)9-7-13/h6-9,11-12H,10,22H2,1-5H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 384.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 75486340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).