4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C23H39BN2O3 — CID 177150222

IUPAC4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C/c1c(NC(CC)OCC)cc(C)c(C(C)CC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H39BN2O3/c1-10-15(4)20-16(5)13-18(26-19(11-2)27-12-3)17(14-25)21(20)24-28-22(6,7)23(8,9)29-24/h13-15,19,25-26H,10-12H2,1-9H3/b25-14+
InChIKeyBAVRIBQYFSJUKJ-AFUMVMLFSA-N
MW402.39 g/mol
LogP4.99
Rot. Bonds9

About 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 177150222) has the molecular formula C23H39BN2O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID177150222
Molecular FormulaC23H39BN2O3
Molecular Weight402.39 g/mol
Exact Mass402.31
IUPAC Name4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C/c1c(NC(CC)OCC)cc(C)c(C(C)CC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H39BN2O3/c1-10-15(4)20-16(5)13-18(26-19(11-2)27-12-3)17(14-25)21(20)24-28-22(6,7)23(8,9)29-24/h13-15,19,25-26H,10-12H2,1-9H3/b25-14+
InChIKeyBAVRIBQYFSJUKJ-AFUMVMLFSA-N
XLogP4.99
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 177150222) is 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is [H]/N=C/c1c(NC(CC)OCC)cc(C)c(C(C)CC)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is BAVRIBQYFSJUKJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H39BN2O3/c1-10-15(4)20-16(5)13-18(26-19(11-2)27-12-3)17(14-25)21(20)24-28-22(6,7)23(8,9)29-24/h13-15,19,25-26H,10-12H2,1-9H3/b25-14+.
What are the key properties of 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 402.39 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 177150222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).