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

C13H18N2O2 — CID 137385996

IUPAC6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one
SMILESCCCN1C(=O)OC(C)(C)c2cc(N)ccc21
InChIInChI=1S/C13H18N2O2/c1-4-7-15-11-6-5-9(14)8-10(11)13(2,3)17-12(15)16/h5-6,8H,4,7,14H2,1-3H3
InChIKeyGOZCYNAXMZFFRI-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.87
Rot. Bonds2

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

6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one (PubChem CID 137385996) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one
PubChem CID137385996
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one
SMILESCCCN1C(=O)OC(C)(C)c2cc(N)ccc21
InChIInChI=1S/C13H18N2O2/c1-4-7-15-11-6-5-9(14)8-10(11)13(2,3)17-12(15)16/h5-6,8H,4,7,14H2,1-3H3
InChIKeyGOZCYNAXMZFFRI-UHFFFAOYSA-N
XLogP2.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4,4,6-trimethyl-3,1-benzoxazin-2-one
CID 141173074
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
3,3,5-trimethyl-1-propylindol-2-one
CID 69481776
6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one
CID 82354744
3-[(3-aminophenyl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 155822812
5'-amino-1'-ethylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84618269
ethyl 3-(5-amino-3,3-dimethyl-2-oxoindol-1-yl)propanoate
CID 58811918
5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one
CID 58811953
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-diethylacetamide
CID 28815943
5-amino-1-ethyl-3,3-bis(methoxymethyl)indol-2-one
CID 58811864
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28815914
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313

Frequently Asked Questions

What is the IUPAC name of 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one?
The IUPAC name of 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one (CID 137385996) is 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one?
The canonical SMILES for 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one is CCCN1C(=O)OC(C)(C)c2cc(N)ccc21.
What is the InChIKey of 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one?
The InChIKey is GOZCYNAXMZFFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-7-15-11-6-5-9(14)8-10(11)13(2,3)17-12(15)16/h5-6,8H,4,7,14H2,1-3H3.
What are the key properties of 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one?
6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one has a molecular weight of 234.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 137385996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).