N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine

C19H29BN2O5 — CID 140744470

IUPACN-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
SMILESCCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C19H29BN2O5/c1-6-21(15-9-11-25-12-10-15)16-8-7-14(13-17(16)22(23)24)20-26-18(2,3)19(4,5)27-20/h7-8,13,15H,6,9-12H2,1-5H3
InChIKeyLAGZVVFOMBIUQL-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.90
Rot. Bonds5

About N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine

N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine (PubChem CID 140744470) has the molecular formula C19H29BN2O5 and a molecular weight of 376.26 g/mol. Its IUPAC name is N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
PubChem CID140744470
Molecular FormulaC19H29BN2O5
Molecular Weight376.26 g/mol
Exact Mass376.22
IUPAC NameN-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
SMILESCCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C19H29BN2O5/c1-6-21(15-9-11-25-12-10-15)16-8-7-14(13-17(16)22(23)24)20-26-18(2,3)19(4,5)27-20/h7-8,13,15H,6,9-12H2,1-5H3
InChIKeyLAGZVVFOMBIUQL-UHFFFAOYSA-N
XLogP2.90
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The IUPAC name of N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine (CID 140744470) is N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine.
What is the SMILES notation for N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The canonical SMILES for N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine is CCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The InChIKey is LAGZVVFOMBIUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BN2O5/c1-6-21(15-9-11-25-12-10-15)16-8-7-14(13-17(16)22(23)24)20-26-18(2,3)19(4,5)27-20/h7-8,13,15H,6,9-12H2,1-5H3.
What are the key properties of N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine has a molecular weight of 376.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine is sourced from PubChem (CID 140744470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).