3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one

C16H16N2O3 — CID 43365775

IUPAC3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one
SMILESNc1cccc(OCCCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C16H16N2O3/c17-12-5-3-6-13(11-12)20-10-4-9-18-14-7-1-2-8-15(14)21-16(18)19/h1-3,5-8,11H,4,9-10,17H2
InChIKeyKCAITDTZHWVFEO-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.65
Rot. Bonds5

About 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one

3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one (PubChem CID 43365775) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one
PubChem CID43365775
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one
SMILESNc1cccc(OCCCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C16H16N2O3/c17-12-5-3-6-13(11-12)20-10-4-9-18-14-7-1-2-8-15(14)21-16(18)19/h1-3,5-8,11H,4,9-10,17H2
InChIKeyKCAITDTZHWVFEO-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 ≤ 500284.32
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'}

Analyze 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-aminophenoxy)ethyl]-6-methyl-1,3-benzoxazol-2-one
CID 82344656
3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one
CID 82097982
4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one
CID 82345355
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800
3-[3-(3-aminophenoxy)propyl]-1,3-oxazolidin-2-one
CID 43365793
3-[3-(3-aminophenoxy)propyl]-1,3-thiazolidine-2,4-dione
CID 43365706
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
N'-[2-(3-methylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 27845184

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one (CID 43365775) is 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one is Nc1cccc(OCCCn2c(=O)oc3ccccc32)c1.
What is the InChIKey of 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one?
The InChIKey is KCAITDTZHWVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-12-5-3-6-13(11-12)20-10-4-9-18-14-7-1-2-8-15(14)21-16(18)19/h1-3,5-8,11H,4,9-10,17H2.
What are the key properties of 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one?
3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one has a molecular weight of 284.32 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 3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 43365775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).