CID 142548731

C12H21BN2 — CID 142548731

IUPAC—
SMILES[B]C1(C)CCC2/C(=N/C)N(C)CCC2C1
InChIInChI=1S/C12H21BN2/c1-12(13)6-4-10-9(8-12)5-7-15(3)11(10)14-2/h9-10H,4-8H2,1-3H3/b14-11-
InChIKeyZWJZTGRNQFUIRD-KAMYIIQDSA-N
MW204.13 g/mol
LogP2.11
Rot. Bonds

About CID 142548731

CID 142548731 (PubChem CID 142548731) has the molecular formula C12H21BN2 and a molecular weight of 204.13 g/mol.

Molecular Properties

Compound NameCID 142548731
PubChem CID142548731
Molecular FormulaC12H21BN2
Molecular Weight204.13 g/mol
Exact Mass204.18
IUPAC Name—
SMILES[B]C1(C)CCC2/C(=N/C)N(C)CCC2C1
InChIInChI=1S/C12H21BN2/c1-12(13)6-4-10-9(8-12)5-7-15(3)11(10)14-2/h9-10H,4-8H2,1-3H3/b14-11-
InChIKeyZWJZTGRNQFUIRD-KAMYIIQDSA-N
XLogP2.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 142548731 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 142548731?
The IUPAC name of CID 142548731 (CID 142548731) is not available.
What is the SMILES notation for CID 142548731?
The canonical SMILES for CID 142548731 is [B]C1(C)CCC2/C(=N/C)N(C)CCC2C1.
What is the InChIKey of CID 142548731?
The InChIKey is ZWJZTGRNQFUIRD-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H21BN2/c1-12(13)6-4-10-9(8-12)5-7-15(3)11(10)14-2/h9-10H,4-8H2,1-3H3/b14-11-.
What are the key properties of CID 142548731?
CID 142548731 has a molecular weight of 204.13 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142548731 is sourced from PubChem (CID 142548731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).