3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine

C8H14N2O — CID 57365038

IUPAC3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine
SMILESCC12CCCCC1OC(N)=N2
InChIInChI=1S/C8H14N2O/c1-8-5-3-2-4-6(8)11-7(9)10-8/h6H,2-5H2,1H3,(H2,9,10)
InChIKeyLGVUSVMJWXHKLC-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.03
Rot. Bonds

About 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine

3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine (PubChem CID 57365038) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine
PubChem CID57365038
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine
SMILESCC12CCCCC1OC(N)=N2
InChIInChI=1S/C8H14N2O/c1-8-5-3-2-4-6(8)11-7(9)10-8/h6H,2-5H2,1H3,(H2,9,10)
InChIKeyLGVUSVMJWXHKLC-UHFFFAOYSA-N
XLogP1.03
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine?
The IUPAC name of 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine (CID 57365038) is 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine.
What is the SMILES notation for 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine?
The canonical SMILES for 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine is CC12CCCCC1OC(N)=N2.
What is the InChIKey of 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine?
The InChIKey is LGVUSVMJWXHKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-8-5-3-2-4-6(8)11-7(9)10-8/h6H,2-5H2,1H3,(H2,9,10).
What are the key properties of 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine?
3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine has a molecular weight of 154.21 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine is sourced from PubChem (CID 57365038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).