CID 167474879

C8H13BN2 — CID 167474879

IUPAC—
SMILESCC.[B]c1cc(NC)ccn1
InChIInChI=1S/C6H7BN2.C2H6/c1-8-5-2-3-9-6(7)4-5;1-2/h2-4H,1H3,(H,8,9);1-2H3
InChIKeyFAKYAIKTLKVFFS-UHFFFAOYSA-N
MW148.02 g/mol
LogP0.94
Rot. Bonds1

About CID 167474879

CID 167474879 (PubChem CID 167474879) has the molecular formula C8H13BN2 and a molecular weight of 148.02 g/mol.

Molecular Properties

Compound NameCID 167474879
PubChem CID167474879
Molecular FormulaC8H13BN2
Molecular Weight148.02 g/mol
Exact Mass148.12
IUPAC Name—
SMILESCC.[B]c1cc(NC)ccn1
InChIInChI=1S/C6H7BN2.C2H6/c1-8-5-2-3-9-6(7)4-5;1-2/h2-4H,1H3,(H,8,9);1-2H3
InChIKeyFAKYAIKTLKVFFS-UHFFFAOYSA-N
XLogP0.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.02
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-Pyridinemethanamine
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3-Aminopyridine
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4-(Dimethylamino)pyridine
CID 14284
(-)-Anatabine
CID 11388
4-Pyridinemethanamine
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Betahistine Hydrochloride
CID 68643

Frequently Asked Questions

What is the IUPAC name of CID 167474879?
The IUPAC name of CID 167474879 (CID 167474879) is not available.
What is the SMILES notation for CID 167474879?
The canonical SMILES for CID 167474879 is CC.[B]c1cc(NC)ccn1.
What is the InChIKey of CID 167474879?
The InChIKey is FAKYAIKTLKVFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2.C2H6/c1-8-5-2-3-9-6(7)4-5;1-2/h2-4H,1H3,(H,8,9);1-2H3.
What are the key properties of CID 167474879?
CID 167474879 has a molecular weight of 148.02 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167474879 is sourced from PubChem (CID 167474879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).