3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine

C14H21N3O — CID 82368140

IUPAC3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine
SMILESCCC1Oc2ccc(N)cc2N=C1N(CC)CC
InChIInChI=1S/C14H21N3O/c1-4-12-14(17(5-2)6-3)16-11-9-10(15)7-8-13(11)18-12/h7-9,12H,4-6,15H2,1-3H3
InChIKeyXBEZPNMRVFESLB-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.81
Rot. Bonds3

About 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine

3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine (PubChem CID 82368140) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine.

Molecular Properties

Compound Name3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine
PubChem CID82368140
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine
SMILESCCC1Oc2ccc(N)cc2N=C1N(CC)CC
InChIInChI=1S/C14H21N3O/c1-4-12-14(17(5-2)6-3)16-11-9-10(15)7-8-13(11)18-12/h7-9,12H,4-6,15H2,1-3H3
InChIKeyXBEZPNMRVFESLB-UHFFFAOYSA-N
XLogP2.81
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine 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

2-(4,5-Dihydro-1H-imidazol-2-yl)-6-fluoro-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 10354045
2-(4,5-Dihydro-1H-imidazol-2-yl)-4-propyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 10868559
2-(4,5-Dihydro-1H-imidazol-2-yl)-3,4-dihydro-2H-benzo[1,4]oxazine
CID 13425094
2-(4,5-Dihydro-1H-imidazol-2-yl)-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 10242469
ACETAMIDINE, N-(o-ISOPROPOXYPHENYL)-N'-(p-ISOPROPOXYPHENYL)-
CID 55228
3-(Diethylamino)-N,N-diethyl-2H-1,4-benzoxazine-2-carboxamide
CID 176082
8-Fluoro-2,2-dimethyl-1,4-benzoxazine-3,6-diamine
CID 132066060
8-fluoro-3-(2-iminopropylimino)-2,2-dimethyl-4H-1,4-benzoxazin-6-amine
CID 137108171
6-fluoro-2-methyl-2H-1,4-benzoxazin-3-amine
CID 150856385
2-fluoro-2H-1,4-benzoxazin-6-amine
CID 174893428
N-(2-ethoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2100861
N-(4-methoxyphenyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 759196

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine?
The IUPAC name of 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine (CID 82368140) is 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine.
What is the SMILES notation for 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine?
The canonical SMILES for 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine is CCC1Oc2ccc(N)cc2N=C1N(CC)CC.
What is the InChIKey of 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine?
The InChIKey is XBEZPNMRVFESLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-12-14(17(5-2)6-3)16-11-9-10(15)7-8-13(11)18-12/h7-9,12H,4-6,15H2,1-3H3.
What are the key properties of 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine?
3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine has a molecular weight of 247.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,2-triethyl-2H-1,4-benzoxazine-3,6-diamine is sourced from PubChem (CID 82368140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).