CID 169149591

C11H13B2NO2 — CID 169149591

IUPAC—
SMILES[B]C1([B])Oc2ccc(CC(C)NC)cc2O1
InChIInChI=1S/C11H13B2NO2/c1-7(14-2)5-8-3-4-9-10(6-8)16-11(12,13)15-9/h3-4,6-7,14H,5H2,1-2H3
InChIKeyAOQIQGRBADUCPV-UHFFFAOYSA-N
MW212.85 g/mol
LogP0.56
Rot. Bonds3

About CID 169149591

CID 169149591 (PubChem CID 169149591) has the molecular formula C11H13B2NO2 and a molecular weight of 212.85 g/mol.

Molecular Properties

Compound NameCID 169149591
PubChem CID169149591
Molecular FormulaC11H13B2NO2
Molecular Weight212.85 g/mol
Exact Mass213.11
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(CC(C)NC)cc2O1
InChIInChI=1S/C11H13B2NO2/c1-7(14-2)5-8-3-4-9-10(6-8)16-11(12,13)15-9/h3-4,6-7,14H,5H2,1-2H3
InChIKeyAOQIQGRBADUCPV-UHFFFAOYSA-N
XLogP0.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.85
LogP ≤ 50.56
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

CID 174064834
CID 174064834
CID 146760748
CID 146760748
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
(2S)-1-(2,3-dihydro-1,3-benzoxazol-6-yl)-N-methylpropan-2-amine
CID 170089150
CID 174064819
CID 174064819
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
CID 174080915
CID 174080915
5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 139706179
N-methyl-1-phenylpropan-2-amine
CID 118309477
1-(1-benzofuran-6-yl)-N-methylpropan-2-amine;methanol
CID 168924242
dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 70233030

Frequently Asked Questions

What is the IUPAC name of CID 169149591?
The IUPAC name of CID 169149591 (CID 169149591) is not available.
What is the SMILES notation for CID 169149591?
The canonical SMILES for CID 169149591 is [B]C1([B])Oc2ccc(CC(C)NC)cc2O1.
What is the InChIKey of CID 169149591?
The InChIKey is AOQIQGRBADUCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13B2NO2/c1-7(14-2)5-8-3-4-9-10(6-8)16-11(12,13)15-9/h3-4,6-7,14H,5H2,1-2H3.
What are the key properties of CID 169149591?
CID 169149591 has a molecular weight of 212.85 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169149591 is sourced from PubChem (CID 169149591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).