4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine

C11H13ClN2O — CID 167106473

IUPAC4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine
SMILESCc1cc(C(C)C)c2onc(N)c2c1Cl
InChIInChI=1S/C11H13ClN2O/c1-5(2)7-4-6(3)9(12)8-10(7)15-14-11(8)13/h4-5H,1-3H3,(H2,13,14)
InChIKeyVRWVUPICGNZTIS-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.50
Rot. Bonds1

About 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine

4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine (PubChem CID 167106473) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine
PubChem CID167106473
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine
SMILESCc1cc(C(C)C)c2onc(N)c2c1Cl
InChIInChI=1S/C11H13ClN2O/c1-5(2)7-4-6(3)9(12)8-10(7)15-14-11(8)13/h4-5H,1-3H3,(H2,13,14)
InChIKeyVRWVUPICGNZTIS-UHFFFAOYSA-N
XLogP3.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine?
The IUPAC name of 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine (CID 167106473) is 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine is Cc1cc(C(C)C)c2onc(N)c2c1Cl.
What is the InChIKey of 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine?
The InChIKey is VRWVUPICGNZTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-5(2)7-4-6(3)9(12)8-10(7)15-14-11(8)13/h4-5H,1-3H3,(H2,13,14).
What are the key properties of 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine?
4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine has a molecular weight of 224.69 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-7-propan-2-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 167106473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).