CID 89127360

C13H13BN2O — CID 89127360

IUPAC—
SMILES[B]c1cc(C)cnc1Nc1ccccc1OC
InChIInChI=1S/C13H13BN2O/c1-9-7-10(14)13(15-8-9)16-11-5-3-4-6-12(11)17-2/h3-8H,1-2H3,(H,15,16)
InChIKeyAJGZXIPAWKWCON-UHFFFAOYSA-N
MW224.07 g/mol
LogP1.94
Rot. Bonds3

About CID 89127360

CID 89127360 (PubChem CID 89127360) has the molecular formula C13H13BN2O and a molecular weight of 224.07 g/mol.

Molecular Properties

Compound NameCID 89127360
PubChem CID89127360
Molecular FormulaC13H13BN2O
Molecular Weight224.07 g/mol
Exact Mass224.11
IUPAC Name—
SMILES[B]c1cc(C)cnc1Nc1ccccc1OC
InChIInChI=1S/C13H13BN2O/c1-9-7-10(14)13(15-8-9)16-11-5-3-4-6-12(11)17-2/h3-8H,1-2H3,(H,15,16)
InChIKeyAJGZXIPAWKWCON-UHFFFAOYSA-N
XLogP1.94
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-methyl-2-N-(2-propoxyphenyl)pyridine-2,3-diamine
CID 82059608
N-(2-methoxyphenyl)-3-methylquinoxalin-2-amine
CID 23821079
2-N-(2,4-dimethoxyphenyl)-5-methylpyridine-2,3-diamine
CID 66280389
5-bromo-N-(2-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375655
2-N-(2-methoxyphenyl)-5-methylpyridine-2,4-diamine
CID 83265211
2-N-(2-methoxyphenyl)-4-methylpyridine-2,5-diamine
CID 79020929
2-chloro-5-fluoro-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 4542663
1-N,3-N-bis(2-methoxyphenyl)benzene-1,3-diamine
CID 19024304
4-N-(2,5-dimethylphenyl)-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112865199
4-N-(2-methoxyphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80769228
2-methoxy-N-phenylaniline
CID 10910514

Frequently Asked Questions

What is the IUPAC name of CID 89127360?
The IUPAC name of CID 89127360 (CID 89127360) is not available.
What is the SMILES notation for CID 89127360?
The canonical SMILES for CID 89127360 is [B]c1cc(C)cnc1Nc1ccccc1OC.
What is the InChIKey of CID 89127360?
The InChIKey is AJGZXIPAWKWCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN2O/c1-9-7-10(14)13(15-8-9)16-11-5-3-4-6-12(11)17-2/h3-8H,1-2H3,(H,15,16).
What are the key properties of CID 89127360?
CID 89127360 has a molecular weight of 224.07 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89127360 is sourced from PubChem (CID 89127360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).