6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one

C15H22N2O2 — CID 82339705

IUPAC6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)Oc2ccc(CCCCN)cc21
InChIInChI=1S/C15H22N2O2/c1-3-17-13-10-12(6-4-5-9-16)7-8-14(13)19-11(2)15(17)18/h7-8,10-11H,3-6,9,16H2,1-2H3
InChIKeyIAIBQEHDEXZGRA-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.10
Rot. Bonds5

About 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one

6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82339705) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
PubChem CID82339705
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)Oc2ccc(CCCCN)cc21
InChIInChI=1S/C15H22N2O2/c1-3-17-13-10-12(6-4-5-9-16)7-8-14(13)19-11(2)15(17)18/h7-8,10-11H,3-6,9,16H2,1-2H3
InChIKeyIAIBQEHDEXZGRA-UHFFFAOYSA-N
XLogP2.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one (CID 82339705) is 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one is CCN1C(=O)C(C)Oc2ccc(CCCCN)cc21.
What is the InChIKey of 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is IAIBQEHDEXZGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-17-13-10-12(6-4-5-9-16)7-8-14(13)19-11(2)15(17)18/h7-8,10-11H,3-6,9,16H2,1-2H3.
What are the key properties of 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one?
6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).