CID 174118897

C15H27BN2 — CID 174118897

IUPAC—
SMILES[B]C1(C)CCCC2C1CC/C(=N\C)N2C(C)CC
InChIInChI=1S/C15H27BN2/c1-5-11(2)18-13-7-6-10-15(3,16)12(13)8-9-14(18)17-4/h11-13H,5-10H2,1-4H3/b17-14+
InChIKeySJRNCAGDDWRBCF-SAPNQHFASA-N
MW246.21 g/mol
LogP3.42
Rot. Bonds2

About CID 174118897

CID 174118897 (PubChem CID 174118897) has the molecular formula C15H27BN2 and a molecular weight of 246.21 g/mol.

Molecular Properties

Compound NameCID 174118897
PubChem CID174118897
Molecular FormulaC15H27BN2
Molecular Weight246.21 g/mol
Exact Mass246.23
IUPAC Name—
SMILES[B]C1(C)CCCC2C1CC/C(=N\C)N2C(C)CC
InChIInChI=1S/C15H27BN2/c1-5-11(2)18-13-7-6-10-15(3,16)12(13)8-9-14(18)17-4/h11-13H,5-10H2,1-4H3/b17-14+
InChIKeySJRNCAGDDWRBCF-SAPNQHFASA-N
XLogP3.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 53.42
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 174118897?
The IUPAC name of CID 174118897 (CID 174118897) is not available.
What is the SMILES notation for CID 174118897?
The canonical SMILES for CID 174118897 is [B]C1(C)CCCC2C1CC/C(=N\C)N2C(C)CC.
What is the InChIKey of CID 174118897?
The InChIKey is SJRNCAGDDWRBCF-SAPNQHFASA-N. The full InChI is InChI=1S/C15H27BN2/c1-5-11(2)18-13-7-6-10-15(3,16)12(13)8-9-14(18)17-4/h11-13H,5-10H2,1-4H3/b17-14+.
What are the key properties of CID 174118897?
CID 174118897 has a molecular weight of 246.21 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118897 is sourced from PubChem (CID 174118897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).