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

C16H22N2O2 — CID 82339964

IUPAC6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2ccc(CCCCN)cc21
InChIInChI=1S/C16H22N2O2/c1-3-10-18-14-11-13(6-4-5-9-17)7-8-15(14)20-12(2)16(18)19/h3,7-8,11-12H,1,4-6,9-10,17H2,2H3
InChIKeyISMSGGGVDVRATQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.27
Rot. Bonds6

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

6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 82339964) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID82339964
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)C(C)Oc2ccc(CCCCN)cc21
InChIInChI=1S/C16H22N2O2/c1-3-10-18-14-11-13(6-4-5-9-17)7-8-15(14)20-12(2)16(18)19/h3,7-8,11-12H,1,4-6,9-10,17H2,2H3
InChIKeyISMSGGGVDVRATQ-UHFFFAOYSA-N
XLogP2.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82025247
6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115217063
6-(2-aminopropanoyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339948
2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339954
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339941
6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339958
6-(1-amino-2,2,2-trifluoroethyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82028499
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255670

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 82339964) is 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)C(C)Oc2ccc(CCCCN)cc21.
What is the InChIKey of 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is ISMSGGGVDVRATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-10-18-14-11-13(6-4-5-9-17)7-8-15(14)20-12(2)16(18)19/h3,7-8,11-12H,1,4-6,9-10,17H2,2H3.
What are the key properties of 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one?
6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 274.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).