3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine

C16H17N3O2 — CID 82368450

IUPAC3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine
SMILESCCOc1ccc(NC2=Nc3ccc(N)cc3OC2)cc1
InChIInChI=1S/C16H17N3O2/c1-2-20-13-6-4-12(5-7-13)18-16-10-21-15-9-11(17)3-8-14(15)19-16/h3-9H,2,10,17H2,1H3,(H,18,19)
InChIKeyRXAVPEKJELZQQL-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.20
Rot. Bonds3

About 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine

3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine (PubChem CID 82368450) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine.

Molecular Properties

Compound Name3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine
PubChem CID82368450
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine
SMILESCCOc1ccc(NC2=Nc3ccc(N)cc3OC2)cc1
InChIInChI=1S/C16H17N3O2/c1-2-20-13-6-4-12(5-7-13)18-16-10-21-15-9-11(17)3-8-14(15)19-16/h3-9H,2,10,17H2,1H3,(H,18,19)
InChIKeyRXAVPEKJELZQQL-UHFFFAOYSA-N
XLogP3.20
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 29066419
4-N-(4-ethoxyphenyl)benzene-1,2,4-triamine
CID 106750281
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
4-N,6-N-bis(4-ethoxyphenyl)pyrimidine-2,4,6-triamine
CID 15556985
4-N-(4-ethoxyphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147676
4-N-(4-ethoxyphenyl)pyridine-3,4-diamine
CID 29066417
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
4-chloro-N-(4-ethoxyphenyl)-1,2,5-thiadiazol-3-amine
CID 43426956
2-N-(4-ethoxyphenyl)-4-methylpyridine-2,5-diamine
CID 79020765
N-(4-ethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2345498

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine?
The IUPAC name of 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine (CID 82368450) is 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine.
What is the SMILES notation for 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine?
The canonical SMILES for 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine is CCOc1ccc(NC2=Nc3ccc(N)cc3OC2)cc1.
What is the InChIKey of 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine?
The InChIKey is RXAVPEKJELZQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-20-13-6-4-12(5-7-13)18-16-10-21-15-9-11(17)3-8-14(15)19-16/h3-9H,2,10,17H2,1H3,(H,18,19).
What are the key properties of 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine?
3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine has a molecular weight of 283.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethoxyphenyl)-2H-1,4-benzoxazine-3,7-diamine is sourced from PubChem (CID 82368450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).