CID 145001791

C12H16BN — CID 145001791

IUPAC—
SMILES[B]c1ccc(C2CCN(C)CC2)cc1
InChIInChI=1S/C12H16BN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-5,11H,6-9H2,1H3
InChIKeyDGRREBDQNIFQNM-UHFFFAOYSA-N
MW185.08 g/mol
LogP1.29
Rot. Bonds1

About CID 145001791

CID 145001791 (PubChem CID 145001791) has the molecular formula C12H16BN and a molecular weight of 185.08 g/mol.

Molecular Properties

Compound NameCID 145001791
PubChem CID145001791
Molecular FormulaC12H16BN
Molecular Weight185.08 g/mol
Exact Mass185.14
IUPAC Name—
SMILES[B]c1ccc(C2CCN(C)CC2)cc1
InChIInChI=1S/C12H16BN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-5,11H,6-9H2,1H3
InChIKeyDGRREBDQNIFQNM-UHFFFAOYSA-N
XLogP1.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.08
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 CID 145001791?
The IUPAC name of CID 145001791 (CID 145001791) is not available.
What is the SMILES notation for CID 145001791?
The canonical SMILES for CID 145001791 is [B]c1ccc(C2CCN(C)CC2)cc1.
What is the InChIKey of CID 145001791?
The InChIKey is DGRREBDQNIFQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-5,11H,6-9H2,1H3.
What are the key properties of CID 145001791?
CID 145001791 has a molecular weight of 185.08 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145001791 is sourced from PubChem (CID 145001791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).