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

C15H23BN2O5 — CID 75486309

IUPACN-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCNc1cc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23BN2O5/c1-7-17-11-9-13(21-6)10(8-12(11)18(19)20)16-22-14(2,3)15(4,5)23-16/h8-9,17H,7H2,1-6H3
InChIKeyPMLWJOJVZBIYAX-UHFFFAOYSA-N
MW322.17 g/mol
LogP2.33
Rot. Bonds5

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

N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 75486309) has the molecular formula C15H23BN2O5 and a molecular weight of 322.17 g/mol. Its IUPAC name is N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID75486309
Molecular FormulaC15H23BN2O5
Molecular Weight322.17 g/mol
Exact Mass322.17
IUPAC NameN-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCNc1cc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23BN2O5/c1-7-17-11-9-13(21-6)10(8-12(11)18(19)20)16-22-14(2,3)15(4,5)23-16/h8-9,17H,7H2,1-6H3
InChIKeyPMLWJOJVZBIYAX-UHFFFAOYSA-N
XLogP2.33
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
CID 103578140
5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline
CID 154134318
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 83005717
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline
CID 114942777
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
5-chloro-N-ethyl-4-methyl-2-nitroaniline
CID 174646786

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 75486309) is N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCNc1cc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is PMLWJOJVZBIYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O5/c1-7-17-11-9-13(21-6)10(8-12(11)18(19)20)16-22-14(2,3)15(4,5)23-16/h8-9,17H,7H2,1-6H3.
What are the key properties of N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 322.17 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 75486309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).