CID 89008971

C12H17BN2O — CID 89008971

IUPAC—
SMILES[B]c1ccc(N2CCN[C@@H](C)C2)cc1OC
InChIInChI=1S/C12H17BN2O/c1-9-8-15(6-5-14-9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyPAPUYSSIIDIVEN-VIFPVBQESA-N
MW216.09 g/mol
LogP0.29
Rot. Bonds2

About CID 89008971

CID 89008971 (PubChem CID 89008971) has the molecular formula C12H17BN2O and a molecular weight of 216.09 g/mol.

Molecular Properties

Compound NameCID 89008971
PubChem CID89008971
Molecular FormulaC12H17BN2O
Molecular Weight216.09 g/mol
Exact Mass216.14
IUPAC Name—
SMILES[B]c1ccc(N2CCN[C@@H](C)C2)cc1OC
InChIInChI=1S/C12H17BN2O/c1-9-8-15(6-5-14-9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyPAPUYSSIIDIVEN-VIFPVBQESA-N
XLogP0.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 89008971?
The IUPAC name of CID 89008971 (CID 89008971) is not available.
What is the SMILES notation for CID 89008971?
The canonical SMILES for CID 89008971 is [B]c1ccc(N2CCN[C@@H](C)C2)cc1OC.
What is the InChIKey of CID 89008971?
The InChIKey is PAPUYSSIIDIVEN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BN2O/c1-9-8-15(6-5-14-9)10-3-4-11(13)12(7-10)16-2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of CID 89008971?
CID 89008971 has a molecular weight of 216.09 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89008971 is sourced from PubChem (CID 89008971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).