CID 149219600

C20H20BNO — CID 149219600

IUPAC—
SMILES[B]c1cccc(CN(C)CC(O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C20H20BNO/c1-22(13-15-5-4-8-19(21)11-15)14-20(23)18-10-9-16-6-2-3-7-17(16)12-18/h2-12,20,23H,13-14H2,1H3
InChIKeyXRRNUPOAJQBRFL-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.80
Rot. Bonds5

About CID 149219600

CID 149219600 (PubChem CID 149219600) has the molecular formula C20H20BNO and a molecular weight of 301.20 g/mol.

Molecular Properties

Compound NameCID 149219600
PubChem CID149219600
Molecular FormulaC20H20BNO
Molecular Weight301.20 g/mol
Exact Mass301.16
IUPAC Name—
SMILES[B]c1cccc(CN(C)CC(O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C20H20BNO/c1-22(13-15-5-4-8-19(21)11-15)14-20(23)18-10-9-16-6-2-3-7-17(16)12-18/h2-12,20,23H,13-14H2,1H3
InChIKeyXRRNUPOAJQBRFL-UHFFFAOYSA-N
XLogP2.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 149219600?
The IUPAC name of CID 149219600 (CID 149219600) is not available.
What is the SMILES notation for CID 149219600?
The canonical SMILES for CID 149219600 is [B]c1cccc(CN(C)CC(O)c2ccc3ccccc3c2)c1.
What is the InChIKey of CID 149219600?
The InChIKey is XRRNUPOAJQBRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BNO/c1-22(13-15-5-4-8-19(21)11-15)14-20(23)18-10-9-16-6-2-3-7-17(16)12-18/h2-12,20,23H,13-14H2,1H3.
What are the key properties of CID 149219600?
CID 149219600 has a molecular weight of 301.20 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149219600 is sourced from PubChem (CID 149219600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).