3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine

C8H12N2O — CID 151510177

IUPAC3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine
SMILESNC1=CCC2NCCOC2=C1
InChIInChI=1S/C8H12N2O/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1,5,7,10H,2-4,9H2
InChIKeyPSHCFSAIAIDUKA-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.10
Rot. Bonds

About 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine

3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine (PubChem CID 151510177) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine
PubChem CID151510177
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine
SMILESNC1=CCC2NCCOC2=C1
InChIInChI=1S/C8H12N2O/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1,5,7,10H,2-4,9H2
InChIKeyPSHCFSAIAIDUKA-UHFFFAOYSA-N
XLogP0.10
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine (CID 151510177) is 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine is NC1=CCC2NCCOC2=C1.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine?
The InChIKey is PSHCFSAIAIDUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1,5,7,10H,2-4,9H2.
What are the key properties of 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine?
3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine has a molecular weight of 152.20 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-2H-1,4-benzoxazin-7-amine is sourced from PubChem (CID 151510177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).