4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one

C16H16N2O3 — CID 82345355

IUPAC4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one
SMILESNc1cccc2oc(=O)n(CCCOc3ccccc3)c12
InChIInChI=1S/C16H16N2O3/c17-13-8-4-9-14-15(13)18(16(19)21-14)10-5-11-20-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11,17H2
InChIKeyAVEPYQIKHVKGGN-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.65
Rot. Bonds5

About 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one

4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one (PubChem CID 82345355) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one
PubChem CID82345355
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one
SMILESNc1cccc2oc(=O)n(CCCOc3ccccc3)c12
InChIInChI=1S/C16H16N2O3/c17-13-8-4-9-14-15(13)18(16(19)21-14)10-5-11-20-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11,17H2
InChIKeyAVEPYQIKHVKGGN-UHFFFAOYSA-N
XLogP2.65
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-butyl-1,3-benzoxazol-2-one
CID 82345336
4-amino-3-(3-hydroxypropyl)-1,3-benzoxazol-2-one
CID 82345373
3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one
CID 43365775
methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 82345280
2-ethoxyethyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 82345282
1-methyl-3-(3-phenoxypropyl)benzimidazol-2-one
CID 115576428
3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one
CID 82097982
8-bromo-6-methyl-1-(2-phenoxyethyl)-3,1-benzoxazine-2,4-dione
CID 18802671
3-[2-(3-aminophenoxy)ethyl]-6-methyl-1,3-benzoxazol-2-one
CID 82344656
2-N-(2-phenoxyethyl)-1,3-benzoxazole-2,4-diamine
CID 79893139
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one?
The IUPAC name of 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one (CID 82345355) is 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one is Nc1cccc2oc(=O)n(CCCOc3ccccc3)c12.
What is the InChIKey of 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one?
The InChIKey is AVEPYQIKHVKGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-13-8-4-9-14-15(13)18(16(19)21-14)10-5-11-20-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11,17H2.
What are the key properties of 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one?
4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one has a molecular weight of 284.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 82345355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).