N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C19H24BN3O5 — CID 75487129

IUPACN-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCOc1ccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H24BN3O5/c1-18(2)19(3,4)28-20(27-18)14-10-16(23(24)25)17(22-12-14)21-11-13-6-8-15(26-5)9-7-13/h6-10,12H,11H2,1-5H3,(H,21,22)
InChIKeyULZLUDQAAMAUNG-UHFFFAOYSA-N
MW385.23 g/mol
LogP2.91
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 75487129) has the molecular formula C19H24BN3O5 and a molecular weight of 385.23 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID75487129
Molecular FormulaC19H24BN3O5
Molecular Weight385.23 g/mol
Exact Mass385.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCOc1ccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H24BN3O5/c1-18(2)19(3,4)28-20(27-18)14-10-16(23(24)25)17(22-12-14)21-11-13-6-8-15(26-5)9-7-13/h6-10,12H,11H2,1-5H3,(H,21,22)
InChIKeyULZLUDQAAMAUNG-UHFFFAOYSA-N
XLogP2.91
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
[3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]hydrazine
CID 75487116
3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140621922
3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 177245524
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitropyridin-4-amine
CID 178077999
4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486340
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-naphthyridin-7-amine
CID 167511620
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
CID 58696166
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 75487129) is N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is COc1ccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is ULZLUDQAAMAUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BN3O5/c1-18(2)19(3,4)28-20(27-18)14-10-16(23(24)25)17(22-12-14)21-11-13-6-8-15(26-5)9-7-13/h6-10,12H,11H2,1-5H3,(H,21,22).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 385.23 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 75487129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).