CID 89255517

C12H19BN2O — CID 89255517

IUPAC—
SMILES[B]c1cc(N)c(C)nc1OCCCC(C)C
InChIInChI=1S/C12H19BN2O/c1-8(2)5-4-6-16-12-10(13)7-11(14)9(3)15-12/h7-8H,4-6,14H2,1-3H3
InChIKeyWBNIAPKNQXTROH-UHFFFAOYSA-N
MW218.11 g/mol
LogP1.58
Rot. Bonds5

About CID 89255517

CID 89255517 (PubChem CID 89255517) has the molecular formula C12H19BN2O and a molecular weight of 218.11 g/mol.

Molecular Properties

Compound NameCID 89255517
PubChem CID89255517
Molecular FormulaC12H19BN2O
Molecular Weight218.11 g/mol
Exact Mass218.16
IUPAC Name—
SMILES[B]c1cc(N)c(C)nc1OCCCC(C)C
InChIInChI=1S/C12H19BN2O/c1-8(2)5-4-6-16-12-10(13)7-11(14)9(3)15-12/h7-8H,4-6,14H2,1-3H3
InChIKeyWBNIAPKNQXTROH-UHFFFAOYSA-N
XLogP1.58
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89255517?
The IUPAC name of CID 89255517 (CID 89255517) is not available.
What is the SMILES notation for CID 89255517?
The canonical SMILES for CID 89255517 is [B]c1cc(N)c(C)nc1OCCCC(C)C.
What is the InChIKey of CID 89255517?
The InChIKey is WBNIAPKNQXTROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O/c1-8(2)5-4-6-16-12-10(13)7-11(14)9(3)15-12/h7-8H,4-6,14H2,1-3H3.
What are the key properties of CID 89255517?
CID 89255517 has a molecular weight of 218.11 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89255517 is sourced from PubChem (CID 89255517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).