1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine

C22H24BN3 — CID 177454514

IUPAC1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine
SMILESCc1cccc(C)c1N1B(N)N(c2c(C)cccc2C)c2ccccc21
InChIInChI=1S/C22H24BN3/c1-15-9-7-10-16(2)21(15)25-19-13-5-6-14-20(19)26(23(25)24)22-17(3)11-8-12-18(22)4/h5-14H,24H2,1-4H3
InChIKeyVXBZPKUJJFBPEB-UHFFFAOYSA-N
MW341.27 g/mol
LogP5.15
Rot. Bonds2

About 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine

1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine (PubChem CID 177454514) has the molecular formula C22H24BN3 and a molecular weight of 341.27 g/mol. Its IUPAC name is 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine.

Molecular Properties

Compound Name1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine
PubChem CID177454514
Molecular FormulaC22H24BN3
Molecular Weight341.27 g/mol
Exact Mass341.21
IUPAC Name1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine
SMILESCc1cccc(C)c1N1B(N)N(c2c(C)cccc2C)c2ccccc21
InChIInChI=1S/C22H24BN3/c1-15-9-7-10-16(2)21(15)25-19-13-5-6-14-20(19)26(23(25)24)22-17(3)11-8-12-18(22)4/h5-14H,24H2,1-4H3
InChIKeyVXBZPKUJJFBPEB-UHFFFAOYSA-N
XLogP5.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.27
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5,6,10-tetramethylphenazine
CID 20660475
10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
CID 168759683
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
CID 166020394
10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine
CID 174042487
4,10-dimethyl-9H-acridine
CID 159483382
[3-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanamine
CID 82504473
1,2-xylene
CID 173422016
1-methyl-10-[2-methyl-3-(1-methylphenoxazin-10-yl)phenyl]phenoxazine
CID 170244430
1-(2,6-dimethylphenyl)-3H-indol-2-one
CID 82044310
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
CID 167354028
hydrazine;1,2-xylene;dihydrochloride
CID 172851293
CID 175394275
CID 175394275

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine?
The IUPAC name of 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine (CID 177454514) is 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine.
What is the SMILES notation for 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine?
The canonical SMILES for 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine is Cc1cccc(C)c1N1B(N)N(c2c(C)cccc2C)c2ccccc21.
What is the InChIKey of 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine?
The InChIKey is VXBZPKUJJFBPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN3/c1-15-9-7-10-16(2)21(15)25-19-13-5-6-14-20(19)26(23(25)24)22-17(3)11-8-12-18(22)4/h5-14H,24H2,1-4H3.
What are the key properties of 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine?
1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine has a molecular weight of 341.27 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine is sourced from PubChem (CID 177454514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).