2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine

C16H12N4O — CID 79881931

IUPAC2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3cccc4cccnc34)oc2c1
InChIInChI=1S/C16H12N4O/c17-11-6-7-12-14(9-11)21-16(19-12)20-13-5-1-3-10-4-2-8-18-15(10)13/h1-9H,17H2,(H,19,20)
InChIKeyLKISXZRKXBYRKS-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.70
Rot. Bonds2

About 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine

2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine (PubChem CID 79881931) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine
PubChem CID79881931
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(Nc3cccc4cccnc34)oc2c1
InChIInChI=1S/C16H12N4O/c17-11-6-7-12-14(9-11)21-16(19-12)20-13-5-1-3-10-4-2-8-18-15(10)13/h1-9H,17H2,(H,19,20)
InChIKeyLKISXZRKXBYRKS-UHFFFAOYSA-N
XLogP3.70
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79890014
2-N-quinolin-8-yl-1,3-benzothiazole-2,6-diamine
CID 63230957
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-6-methylbenzonitrile
CID 107802599
2-fluoro-1-N-quinolin-8-ylbenzene-1,4-diamine
CID 43148647
2-N-(2,4-dibromophenyl)-1,3-benzoxazole-2,6-diamine
CID 79892542
2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 81263718
2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885014
3-methyl-2-N-quinolin-8-ylpyridine-2,5-diamine
CID 62476690
2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79893467
5-methoxy-3-N-quinolin-8-ylbenzene-1,3-diamine
CID 80723302
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
N-pyridin-2-ylquinolin-8-amine
CID 82537542

Frequently Asked Questions

What is the IUPAC name of 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine (CID 79881931) is 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(Nc3cccc4cccnc34)oc2c1.
What is the InChIKey of 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine?
The InChIKey is LKISXZRKXBYRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-11-6-7-12-14(9-11)21-16(19-12)20-13-5-1-3-10-4-2-8-18-15(10)13/h1-9H,17H2,(H,19,20).
What are the key properties of 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine?
2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine has a molecular weight of 276.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-quinolin-8-yl-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79881931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).