CID 142548730

C14H27BN2 — CID 142548730

IUPAC—
SMILESCC.[B]C1(C)CCC2/C(=N/C)N(C)CCC2C1
InChIInChI=1S/C12H21BN2.C2H6/c1-12(13)6-4-10-9(8-12)5-7-15(3)11(10)14-2;1-2/h9-10H,4-8H2,1-3H3;1-2H3/b14-11-;
InChIKeyIJVCUHWKDXBKJG-IRIIKGHASA-N
MW234.20 g/mol
LogP3.14
Rot. Bonds

About CID 142548730

CID 142548730 (PubChem CID 142548730) has the molecular formula C14H27BN2 and a molecular weight of 234.20 g/mol.

Molecular Properties

Compound NameCID 142548730
PubChem CID142548730
Molecular FormulaC14H27BN2
Molecular Weight234.20 g/mol
Exact Mass234.23
IUPAC Name—
SMILESCC.[B]C1(C)CCC2/C(=N/C)N(C)CCC2C1
InChIInChI=1S/C12H21BN2.C2H6/c1-12(13)6-4-10-9(8-12)5-7-15(3)11(10)14-2;1-2/h9-10H,4-8H2,1-3H3;1-2H3/b14-11-;
InChIKeyIJVCUHWKDXBKJG-IRIIKGHASA-N
XLogP3.14
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 142548730?
The IUPAC name of CID 142548730 (CID 142548730) is not available.
What is the SMILES notation for CID 142548730?
The canonical SMILES for CID 142548730 is CC.[B]C1(C)CCC2/C(=N/C)N(C)CCC2C1.
What is the InChIKey of CID 142548730?
The InChIKey is IJVCUHWKDXBKJG-IRIIKGHASA-N. The full InChI is InChI=1S/C12H21BN2.C2H6/c1-12(13)6-4-10-9(8-12)5-7-15(3)11(10)14-2;1-2/h9-10H,4-8H2,1-3H3;1-2H3/b14-11-;.
What are the key properties of CID 142548730?
CID 142548730 has a molecular weight of 234.20 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142548730 is sourced from PubChem (CID 142548730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).