6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine

C13H18N2O — CID 71053743

IUPAC6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine
SMILESCCC(C)(CC)c1ccc2c(N)noc2c1
InChIInChI=1S/C13H18N2O/c1-4-13(3,5-2)9-6-7-10-11(8-9)16-15-12(10)14/h6-8H,4-5H2,1-3H3,(H2,14,15)
InChIKeyIPUZLOWDYYJSSP-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.49
Rot. Bonds3

About 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine

6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine (PubChem CID 71053743) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine
PubChem CID71053743
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine
SMILESCCC(C)(CC)c1ccc2c(N)noc2c1
InChIInChI=1S/C13H18N2O/c1-4-13(3,5-2)9-6-7-10-11(8-9)16-15-12(10)14/h6-8H,4-5H2,1-3H3,(H2,14,15)
InChIKeyIPUZLOWDYYJSSP-UHFFFAOYSA-N
XLogP3.49
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine?
The IUPAC name of 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine (CID 71053743) is 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine is CCC(C)(CC)c1ccc2c(N)noc2c1.
What is the InChIKey of 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine?
The InChIKey is IPUZLOWDYYJSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-13(3,5-2)9-6-7-10-11(8-9)16-15-12(10)14/h6-8H,4-5H2,1-3H3,(H2,14,15).
What are the key properties of 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine?
6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine has a molecular weight of 218.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpentan-3-yl)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 71053743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).