6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one

C15H22N2O2 — CID 62677655

IUPAC6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(N)C(C)(C)CC)ccc21
InChIInChI=1S/C15H22N2O2/c1-5-15(3,4)13(16)10-7-8-11-12(9-10)19-14(18)17(11)6-2/h7-9,13H,5-6,16H2,1-4H3
InChIKeyJCNUCYOKVXZFDB-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.05
Rot. Bonds4

About 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one

6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 62677655) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
PubChem CID62677655
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(N)C(C)(C)CC)ccc21
InChIInChI=1S/C15H22N2O2/c1-5-15(3,4)13(16)10-7-8-11-12(9-10)19-14(18)17(11)6-2/h7-9,13H,5-6,16H2,1-4H3
InChIKeyJCNUCYOKVXZFDB-UHFFFAOYSA-N
XLogP3.05
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one (CID 62677655) is 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(N)C(C)(C)CC)ccc21.
What is the InChIKey of 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is JCNUCYOKVXZFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-5-15(3,4)13(16)10-7-8-11-12(9-10)19-14(18)17(11)6-2/h7-9,13H,5-6,16H2,1-4H3.
What are the key properties of 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one?
6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62677655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).