N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine

C16H16FN3O — CID 61033078

IUPACN'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine
SMILESNCCCN(c1cccc(F)c1)c1nc2ccccc2o1
InChIInChI=1S/C16H16FN3O/c17-12-5-3-6-13(11-12)20(10-4-9-18)16-19-14-7-1-2-8-15(14)21-16/h1-3,5-8,11H,4,9-10,18H2
InChIKeyMCPYKLQSPFOXLK-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.45
Rot. Bonds5

About N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine

N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine (PubChem CID 61033078) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine
PubChem CID61033078
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC NameN'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine
SMILESNCCCN(c1cccc(F)c1)c1nc2ccccc2o1
InChIInChI=1S/C16H16FN3O/c17-12-5-3-6-13(11-12)20(10-4-9-18)16-19-14-7-1-2-8-15(14)21-16/h1-3,5-8,11H,4,9-10,18H2
InChIKeyMCPYKLQSPFOXLK-UHFFFAOYSA-N
XLogP3.45
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(1,3-benzoxazol-2-yl)-N'-ethylpropane-1,3-diamine
CID 61034495
N-(3-methylbutyl)-N-phenyl-1,3-benzoxazol-2-amine
CID 57475909
N'-(1,3-benzoxazol-2-yl)-N'-cyclobutylpropane-1,3-diamine
CID 102874494
3-[N-(1,3-benzoxazol-2-yl)anilino]propanethioamide
CID 61033215
N'-(3-fluorophenyl)-N'-pyrazin-2-ylpropane-1,3-diamine
CID 43136251
N'-(6-ethoxy-2-pyridinyl)-N'-(3-fluorophenyl)propane-1,3-diamine
CID 63590009
N'-(4-ethoxypyrimidin-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine
CID 115974267
N'-(3-fluorophenyl)-N'-(1-methyltetrazol-5-yl)propane-1,3-diamine
CID 63152450
N,N-diphenyl-1,3-benzoxazol-2-amine
CID 101462195
N'-[(3,5-difluorophenyl)methyl]-N'-(3-fluorophenyl)propane-1,3-diamine
CID 104530933
3-N-ethyl-3-N-(3-fluorophenyl)quinoxaline-2,3-diamine
CID 102985857
N-(3-aminopropyl)-N-(3-fluorophenyl)-2-methylpropanamide
CID 28767293

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine?
The IUPAC name of N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine (CID 61033078) is N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine?
The canonical SMILES for N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine is NCCCN(c1cccc(F)c1)c1nc2ccccc2o1.
What is the InChIKey of N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine?
The InChIKey is MCPYKLQSPFOXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c17-12-5-3-6-13(11-12)20(10-4-9-18)16-19-14-7-1-2-8-15(14)21-16/h1-3,5-8,11H,4,9-10,18H2.
What are the key properties of N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine?
N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine has a molecular weight of 285.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzoxazol-2-yl)-N'-(3-fluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 61033078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).