CID 156858670

C13H21BN2 — CID 156858670

IUPAC—
SMILES[B]C1(C)CCCC2=C(C/C(=N\CC)N2C)C1
InChIInChI=1S/C13H21BN2/c1-4-15-12-8-10-9-13(2,14)7-5-6-11(10)16(12)3/h4-9H2,1-3H3/b15-12+
InChIKeyWCEPGTMOBREECM-NTCAYCPXSA-N
MW216.14 g/mol
LogP2.92
Rot. Bonds1

About CID 156858670

CID 156858670 (PubChem CID 156858670) has the molecular formula C13H21BN2 and a molecular weight of 216.14 g/mol.

Molecular Properties

Compound NameCID 156858670
PubChem CID156858670
Molecular FormulaC13H21BN2
Molecular Weight216.14 g/mol
Exact Mass216.18
IUPAC Name—
SMILES[B]C1(C)CCCC2=C(C/C(=N\CC)N2C)C1
InChIInChI=1S/C13H21BN2/c1-4-15-12-8-10-9-13(2,14)7-5-6-11(10)16(12)3/h4-9H2,1-3H3/b15-12+
InChIKeyWCEPGTMOBREECM-NTCAYCPXSA-N
XLogP2.92
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 52.92
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 156858670?
The IUPAC name of CID 156858670 (CID 156858670) is not available.
What is the SMILES notation for CID 156858670?
The canonical SMILES for CID 156858670 is [B]C1(C)CCCC2=C(C/C(=N\CC)N2C)C1.
What is the InChIKey of CID 156858670?
The InChIKey is WCEPGTMOBREECM-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H21BN2/c1-4-15-12-8-10-9-13(2,14)7-5-6-11(10)16(12)3/h4-9H2,1-3H3/b15-12+.
What are the key properties of CID 156858670?
CID 156858670 has a molecular weight of 216.14 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156858670 is sourced from PubChem (CID 156858670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).