N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine

C21H27BN2O2 — CID 142172636

IUPACN-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine
SMILESCB(OC(C)(C)C(C)(C)C)c1ccc(Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C21H27BN2O2/c1-20(2,3)21(4,5)26-22(6)15-11-13-16(14-12-15)23-19-24-17-9-7-8-10-18(17)25-19/h7-14H,1-6H3,(H,23,24)
InChIKeyPVYZFSNHWHSNRC-UHFFFAOYSA-N
MW350.27 g/mol
LogP5.24
Rot. Bonds5

About N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine

N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 142172636) has the molecular formula C21H27BN2O2 and a molecular weight of 350.27 g/mol. Its IUPAC name is N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine
PubChem CID142172636
Molecular FormulaC21H27BN2O2
Molecular Weight350.27 g/mol
Exact Mass350.22
IUPAC NameN-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine
SMILESCB(OC(C)(C)C(C)(C)C)c1ccc(Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C21H27BN2O2/c1-20(2,3)21(4,5)26-22(6)15-11-13-16(14-12-15)23-19-24-17-9-7-8-10-18(17)25-19/h7-14H,1-6H3,(H,23,24)
InChIKeyPVYZFSNHWHSNRC-UHFFFAOYSA-N
XLogP5.24
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.27
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine (CID 142172636) is N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine is CB(OC(C)(C)C(C)(C)C)c1ccc(Nc2nc3ccccc3o2)cc1.
What is the InChIKey of N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is PVYZFSNHWHSNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN2O2/c1-20(2,3)21(4,5)26-22(6)15-11-13-16(14-12-15)23-19-24-17-9-7-8-10-18(17)25-19/h7-14H,1-6H3,(H,23,24).
What are the key properties of N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine?
N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 350.27 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 142172636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).