1-methyl-2,3-dihydro-1-benzoborol-4-amine

C9H12BN — CID 89019525

IUPAC1-methyl-2,3-dihydro-1-benzoborol-4-amine
SMILESCB1CCc2c(N)cccc21
InChIInChI=1S/C9H12BN/c1-10-6-5-7-8(10)3-2-4-9(7)11/h2-4H,5-6,11H2,1H3
InChIKeyMDOGWFRGYSKCGG-UHFFFAOYSA-N
MW145.01 g/mol
LogP1.16
Rot. Bonds

About 1-methyl-2,3-dihydro-1-benzoborol-4-amine

1-methyl-2,3-dihydro-1-benzoborol-4-amine (PubChem CID 89019525) has the molecular formula C9H12BN and a molecular weight of 145.01 g/mol. Its IUPAC name is 1-methyl-2,3-dihydro-1-benzoborol-4-amine.

Molecular Properties

Compound Name1-methyl-2,3-dihydro-1-benzoborol-4-amine
PubChem CID89019525
Molecular FormulaC9H12BN
Molecular Weight145.01 g/mol
Exact Mass145.11
IUPAC Name1-methyl-2,3-dihydro-1-benzoborol-4-amine
SMILESCB1CCc2c(N)cccc21
InChIInChI=1S/C9H12BN/c1-10-6-5-7-8(10)3-2-4-9(7)11/h2-4H,5-6,11H2,1H3
InChIKeyMDOGWFRGYSKCGG-UHFFFAOYSA-N
XLogP1.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.01
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dihydro-1-benzoborol-4-amine?
The IUPAC name of 1-methyl-2,3-dihydro-1-benzoborol-4-amine (CID 89019525) is 1-methyl-2,3-dihydro-1-benzoborol-4-amine.
What is the SMILES notation for 1-methyl-2,3-dihydro-1-benzoborol-4-amine?
The canonical SMILES for 1-methyl-2,3-dihydro-1-benzoborol-4-amine is CB1CCc2c(N)cccc21.
What is the InChIKey of 1-methyl-2,3-dihydro-1-benzoborol-4-amine?
The InChIKey is MDOGWFRGYSKCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN/c1-10-6-5-7-8(10)3-2-4-9(7)11/h2-4H,5-6,11H2,1H3.
What are the key properties of 1-methyl-2,3-dihydro-1-benzoborol-4-amine?
1-methyl-2,3-dihydro-1-benzoborol-4-amine has a molecular weight of 145.01 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dihydro-1-benzoborol-4-amine is sourced from PubChem (CID 89019525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).