3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one

C15H13ClN2O3 — CID 82097982

IUPAC3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one
SMILESNc1cccc(OCCn2c(=O)oc3ccc(Cl)cc32)c1
InChIInChI=1S/C15H13ClN2O3/c16-10-4-5-14-13(8-10)18(15(19)21-14)6-7-20-12-3-1-2-11(17)9-12/h1-5,8-9H,6-7,17H2
InChIKeyTWNGOPADNSDVDE-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.91
Rot. Bonds4

About 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one

3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one (PubChem CID 82097982) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one
PubChem CID82097982
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one
SMILESNc1cccc(OCCn2c(=O)oc3ccc(Cl)cc32)c1
InChIInChI=1S/C15H13ClN2O3/c16-10-4-5-14-13(8-10)18(15(19)21-14)6-7-20-12-3-1-2-11(17)9-12/h1-5,8-9H,6-7,17H2
InChIKeyTWNGOPADNSDVDE-UHFFFAOYSA-N
XLogP2.91
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one
CID 43365775
3-[2-(3-aminophenoxy)ethyl]-6-methyl-1,3-benzoxazol-2-one
CID 82344656
1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione
CID 66423555
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
1-[2-(3-aminophenoxy)ethyl]-6-methylpyridin-2-one
CID 60875846
1-[3-(3-aminophenoxy)propyl]-5-chloropyridin-2-one
CID 82151863
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
4-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)ethoxy]-N,N-dimethylbenzenesulfonamide
CID 17443923
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
CID 82097971
6-chloro-1-(2-naphthalen-1-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 18803121

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one (CID 82097982) is 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one is Nc1cccc(OCCn2c(=O)oc3ccc(Cl)cc32)c1.
What is the InChIKey of 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one?
The InChIKey is TWNGOPADNSDVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-10-4-5-14-13(8-10)18(15(19)21-14)6-7-20-12-3-1-2-11(17)9-12/h1-5,8-9H,6-7,17H2.
What are the key properties of 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one?
3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one has a molecular weight of 304.73 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenoxy)ethyl]-5-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 82097982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).