2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine

C13H18N4O — CID 82368121

IUPAC2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine
SMILESCC1Oc2ccc(N)cc2N=C1N1CCNCC1
InChIInChI=1S/C13H18N4O/c1-9-13(17-6-4-15-5-7-17)16-11-8-10(14)2-3-12(11)18-9/h2-3,8-9,15H,4-7,14H2,1H3
InChIKeyVVQNPWGKAJSQRT-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.98
Rot. Bonds

About 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine

2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine (PubChem CID 82368121) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine
PubChem CID82368121
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine
SMILESCC1Oc2ccc(N)cc2N=C1N1CCNCC1
InChIInChI=1S/C13H18N4O/c1-9-13(17-6-4-15-5-7-17)16-11-8-10(14)2-3-12(11)18-9/h2-3,8-9,15H,4-7,14H2,1H3
InChIKeyVVQNPWGKAJSQRT-UHFFFAOYSA-N
XLogP0.98
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine?
The IUPAC name of 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine (CID 82368121) is 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine.
What is the SMILES notation for 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine?
The canonical SMILES for 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine is CC1Oc2ccc(N)cc2N=C1N1CCNCC1.
What is the InChIKey of 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine?
The InChIKey is VVQNPWGKAJSQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-13(17-6-4-15-5-7-17)16-11-8-10(14)2-3-12(11)18-9/h2-3,8-9,15H,4-7,14H2,1H3.
What are the key properties of 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine?
2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine has a molecular weight of 246.31 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine is sourced from PubChem (CID 82368121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).