2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine

C14H11ClN2O2 — CID 79998838

IUPAC2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(COc3cccc(Cl)c3)nc12
InChIInChI=1S/C14H11ClN2O2/c15-9-3-1-4-10(7-9)18-8-13-17-14-11(16)5-2-6-12(14)19-13/h1-7H,8,16H2
InChIKeyXKYQVAWGIGXUGH-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.64
Rot. Bonds3

About 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine

2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine (PubChem CID 79998838) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine
PubChem CID79998838
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(COc3cccc(Cl)c3)nc12
InChIInChI=1S/C14H11ClN2O2/c15-9-3-1-4-10(7-9)18-8-13-17-14-11(16)5-2-6-12(14)19-13/h1-7H,8,16H2
InChIKeyXKYQVAWGIGXUGH-UHFFFAOYSA-N
XLogP3.64
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79022080
2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79999898
2-[(2-ethoxyphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79997949
2-[(2-ethylphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79998854
2-[(3-chlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110655988
2-[2-[(4-amino-1,3-benzoxazol-2-yl)methoxy]phenyl]ethanol
CID 107712120
2-(2-methoxyethoxymethyl)-1,3-benzoxazol-4-amine
CID 79998169
2-(2,2-difluoroethoxymethyl)-1,3-benzoxazol-4-amine
CID 82004432
6-chloro-2-[(3-chlorophenoxy)methyl]-1-benzofuran
CID 117179353
2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1,3-benzoxazol-4-amine
CID 112587266
5-[(3-chlorophenoxy)methyl]-1,2-thiazol-3-amine
CID 117217070
2-[[ethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994766

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine (CID 79998838) is 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine is Nc1cccc2oc(COc3cccc(Cl)c3)nc12.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is XKYQVAWGIGXUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-9-3-1-4-10(7-9)18-8-13-17-14-11(16)5-2-6-12(14)19-13/h1-7H,8,16H2.
What are the key properties of 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine?
2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 274.71 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79998838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).