2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine

C16H15ClN2O2 — CID 79960342

IUPAC2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESCc1cc(Cl)cc(C)c1OCc1nc2cc(N)ccc2o1
InChIInChI=1S/C16H15ClN2O2/c1-9-5-11(17)6-10(2)16(9)20-8-15-19-13-7-12(18)3-4-14(13)21-15/h3-7H,8,18H2,1-2H3
InChIKeyHXPVNYQKXDUXPB-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.26
Rot. Bonds3

About 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine

2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine (PubChem CID 79960342) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
PubChem CID79960342
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESCc1cc(Cl)cc(C)c1OCc1nc2cc(N)ccc2o1
InChIInChI=1S/C16H15ClN2O2/c1-9-5-11(17)6-10(2)16(9)20-8-15-19-13-7-12(18)3-4-14(13)21-15/h3-7H,8,18H2,1-2H3
InChIKeyHXPVNYQKXDUXPB-UHFFFAOYSA-N
XLogP4.26
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine (CID 79960342) is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine is Cc1cc(Cl)cc(C)c1OCc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is HXPVNYQKXDUXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-9-5-11(17)6-10(2)16(9)20-8-15-19-13-7-12(18)3-4-14(13)21-15/h3-7H,8,18H2,1-2H3.
What are the key properties of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine?
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 302.76 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79960342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).