[3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine

C23H24BNO — CID 145334559

IUPAC[3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine
SMILESCC1(C)CB(c2cccc(-c3cccc(C(N)c4ccccc4)c3)c2)O1
InChIInChI=1S/C23H24BNO/c1-23(2)16-24(26-23)21-13-7-11-19(15-21)18-10-6-12-20(14-18)22(25)17-8-4-3-5-9-17/h3-15,22H,16,25H2,1-2H3
InChIKeyUCLMWVLIXBMLIT-UHFFFAOYSA-N
MW341.26 g/mol
LogP4.41
Rot. Bonds4

About [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine

[3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine (PubChem CID 145334559) has the molecular formula C23H24BNO and a molecular weight of 341.26 g/mol. Its IUPAC name is [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine.

Molecular Properties

Compound Name[3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine
PubChem CID145334559
Molecular FormulaC23H24BNO
Molecular Weight341.26 g/mol
Exact Mass341.20
IUPAC Name[3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine
SMILESCC1(C)CB(c2cccc(-c3cccc(C(N)c4ccccc4)c3)c2)O1
InChIInChI=1S/C23H24BNO/c1-23(2)16-24(26-23)21-13-7-11-19(15-21)18-10-6-12-20(14-18)22(25)17-8-4-3-5-9-17/h3-15,22H,16,25H2,1-2H3
InChIKeyUCLMWVLIXBMLIT-UHFFFAOYSA-N
XLogP4.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine?
The IUPAC name of [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine (CID 145334559) is [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine.
What is the SMILES notation for [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine?
The canonical SMILES for [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine is CC1(C)CB(c2cccc(-c3cccc(C(N)c4ccccc4)c3)c2)O1.
What is the InChIKey of [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine?
The InChIKey is UCLMWVLIXBMLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BNO/c1-23(2)16-24(26-23)21-13-7-11-19(15-21)18-10-6-12-20(14-18)22(25)17-8-4-3-5-9-17/h3-15,22H,16,25H2,1-2H3.
What are the key properties of [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine?
[3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine has a molecular weight of 341.26 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4,4-dimethyloxaboretan-2-yl)phenyl]phenyl]-phenylmethanamine is sourced from PubChem (CID 145334559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).