1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine

C17H26BNO2 — CID 154668194

IUPAC1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESCN1CCCCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)14-10-9-13-8-6-7-11-19(5)15(13)12-14/h9-10,12H,6-8,11H2,1-5H3
InChIKeyNZWHSELSQQGEKT-UHFFFAOYSA-N
MW287.21 g/mol
LogP2.76
Rot. Bonds1

About 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine

1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 154668194) has the molecular formula C17H26BNO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID154668194
Molecular FormulaC17H26BNO2
Molecular Weight287.21 g/mol
Exact Mass287.21
IUPAC Name1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESCN1CCCCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)14-10-9-13-8-6-7-11-19(5)15(13)12-14/h9-10,12H,6-8,11H2,1-5H3
InChIKeyNZWHSELSQQGEKT-UHFFFAOYSA-N
XLogP2.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine (CID 154668194) is 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine is CN1CCCCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is NZWHSELSQQGEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)14-10-9-13-8-6-7-11-19(5)15(13)12-14/h9-10,12H,6-8,11H2,1-5H3.
What are the key properties of 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine?
1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 287.21 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 154668194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).