6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one

C14H20N2O2 — CID 28816003

IUPAC6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)C(C)(C)Oc2ccc(N)cc21
InChIInChI=1S/C14H20N2O2/c1-4-5-8-16-11-9-10(15)6-7-12(11)18-14(2,3)13(16)17/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyVOFWTKOWHPKUIR-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.57
Rot. Bonds3

About 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one

6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 28816003) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID28816003
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)C(C)(C)Oc2ccc(N)cc21
InChIInChI=1S/C14H20N2O2/c1-4-5-8-16-11-9-10(15)6-7-12(11)18-14(2,3)13(16)17/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyVOFWTKOWHPKUIR-UHFFFAOYSA-N
XLogP2.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 28816020
6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82028717
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 28815908
6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one
CID 82354744
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one
CID 82346136
ethyl 4-(6-acetyloxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 174609126
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one (CID 28816003) is 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one is CCCCN1C(=O)C(C)(C)Oc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is VOFWTKOWHPKUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-5-8-16-11-9-10(15)6-7-12(11)18-14(2,3)13(16)17/h6-7,9H,4-5,8,15H2,1-3H3.
What are the key properties of 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one?
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28816003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).