N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine

C19H27BN2O3 — CID 68658124

IUPACN-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine
SMILESCC1(C)OB(c2ccc3oc(NC4CCCCC4)nc3c2)OC1(C)C
InChIInChI=1S/C19H27BN2O3/c1-18(2)19(3,4)25-20(24-18)13-10-11-16-15(12-13)22-17(23-16)21-14-8-6-5-7-9-14/h10-12,14H,5-9H2,1-4H3,(H,21,22)
InChIKeyRBJMSCZJNCTEOT-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.87
Rot. Bonds3

About N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine

N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 68658124) has the molecular formula C19H27BN2O3 and a molecular weight of 342.25 g/mol. Its IUPAC name is N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine
PubChem CID68658124
Molecular FormulaC19H27BN2O3
Molecular Weight342.25 g/mol
Exact Mass342.21
IUPAC NameN-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine
SMILESCC1(C)OB(c2ccc3oc(NC4CCCCC4)nc3c2)OC1(C)C
InChIInChI=1S/C19H27BN2O3/c1-18(2)19(3,4)25-20(24-18)13-10-11-16-15(12-13)22-17(23-16)21-14-8-6-5-7-9-14/h10-12,14H,5-9H2,1-4H3,(H,21,22)
InChIKeyRBJMSCZJNCTEOT-UHFFFAOYSA-N
XLogP3.87
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine (CID 68658124) is N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine is CC1(C)OB(c2ccc3oc(NC4CCCCC4)nc3c2)OC1(C)C.
What is the InChIKey of N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is RBJMSCZJNCTEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O3/c1-18(2)19(3,4)25-20(24-18)13-10-11-16-15(12-13)22-17(23-16)21-14-8-6-5-7-9-14/h10-12,14H,5-9H2,1-4H3,(H,21,22).
What are the key properties of N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine?
N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 342.25 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 68658124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).