1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone

C16H24N2O2 — CID 82340647

IUPAC1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)(C)Oc2ccc(CCCCN)cc21
InChIInChI=1S/C16H24N2O2/c1-12(19)18-11-16(2,3)20-15-8-7-13(10-14(15)18)6-4-5-9-17/h7-8,10H,4-6,9,11,17H2,1-3H3
InChIKeyRLUOOJSKOSZGLF-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.49
Rot. Bonds4

About 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone

1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone (PubChem CID 82340647) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
PubChem CID82340647
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)(C)Oc2ccc(CCCCN)cc21
InChIInChI=1S/C16H24N2O2/c1-12(19)18-11-16(2,3)20-15-8-7-13(10-14(15)18)6-4-5-9-17/h7-8,10H,4-6,9,11,17H2,1-3H3
InChIKeyRLUOOJSKOSZGLF-UHFFFAOYSA-N
XLogP2.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.49
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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Related Compounds

1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340649
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594
methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate
CID 82533722
4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one
CID 82340802
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)pentan-1-amine
CID 65305870
4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)butan-1-amine
CID 82341416
4-(2,2-dimethyl-3,4-dihydrochromen-7-yl)butan-1-amine
CID 117339343
1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one
CID 90462006
1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340629
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817
2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82142563

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone (CID 82340647) is 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CC(C)(C)Oc2ccc(CCCCN)cc21.
What is the InChIKey of 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is RLUOOJSKOSZGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(19)18-11-16(2,3)20-15-8-7-13(10-14(15)18)6-4-5-9-17/h7-8,10H,4-6,9,11,17H2,1-3H3.
What are the key properties of 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 82340647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).