CID 176580101

C15H26BN — CID 176580101

IUPAC—
SMILESCC.CC.[B]c1cccc(C2CCN(C)C2)c1
InChIInChI=1S/C11H14BN.2C2H6/c1-13-6-5-10(8-13)9-3-2-4-11(12)7-9;2*1-2/h2-4,7,10H,5-6,8H2,1H3;2*1-2H3
InChIKeyNMTFGGNMVVIHNH-UHFFFAOYSA-N
MW231.19 g/mol
LogP2.95
Rot. Bonds1

About CID 176580101

CID 176580101 (PubChem CID 176580101) has the molecular formula C15H26BN and a molecular weight of 231.19 g/mol.

Molecular Properties

Compound NameCID 176580101
PubChem CID176580101
Molecular FormulaC15H26BN
Molecular Weight231.19 g/mol
Exact Mass231.22
IUPAC Name—
SMILESCC.CC.[B]c1cccc(C2CCN(C)C2)c1
InChIInChI=1S/C11H14BN.2C2H6/c1-13-6-5-10(8-13)9-3-2-4-11(12)7-9;2*1-2/h2-4,7,10H,5-6,8H2,1H3;2*1-2H3
InChIKeyNMTFGGNMVVIHNH-UHFFFAOYSA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 52.95
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 176580101?
The IUPAC name of CID 176580101 (CID 176580101) is not available.
What is the SMILES notation for CID 176580101?
The canonical SMILES for CID 176580101 is CC.CC.[B]c1cccc(C2CCN(C)C2)c1.
What is the InChIKey of CID 176580101?
The InChIKey is NMTFGGNMVVIHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BN.2C2H6/c1-13-6-5-10(8-13)9-3-2-4-11(12)7-9;2*1-2/h2-4,7,10H,5-6,8H2,1H3;2*1-2H3.
What are the key properties of CID 176580101?
CID 176580101 has a molecular weight of 231.19 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176580101 is sourced from PubChem (CID 176580101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).