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

C20H31BN2O4 — CID 140744594

IUPACN-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H31BN2O4/c1-6-22(16-10-8-7-9-11-16)17-13-12-15(14-18(17)23(24)25)21-26-19(2,3)20(4,5)27-21/h12-14,16H,6-11H2,1-5H3
InChIKeyYUHCYKPWRGUXFM-UHFFFAOYSA-N
MW374.29 g/mol
LogP4.05
Rot. Bonds5

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

N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 140744594) has the molecular formula C20H31BN2O4 and a molecular weight of 374.29 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID140744594
Molecular FormulaC20H31BN2O4
Molecular Weight374.29 g/mol
Exact Mass374.24
IUPAC NameN-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H31BN2O4/c1-6-22(16-10-8-7-9-11-16)17-13-12-15(14-18(17)23(24)25)21-26-19(2,3)20(4,5)27-21/h12-14,16H,6-11H2,1-5H3
InChIKeyYUHCYKPWRGUXFM-UHFFFAOYSA-N
XLogP4.05
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 140744594) is N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is YUHCYKPWRGUXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O4/c1-6-22(16-10-8-7-9-11-16)17-13-12-15(14-18(17)23(24)25)21-26-19(2,3)20(4,5)27-21/h12-14,16H,6-11H2,1-5H3.
What are the key properties of N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 374.29 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 140744594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).