3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol

C16H17N3O2 — CID 82368350

IUPAC3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol
SMILESCCC1Oc2ccc(N)cc2N=C1Nc1cccc(O)c1
InChIInChI=1S/C16H17N3O2/c1-2-14-16(18-11-4-3-5-12(20)9-11)19-13-8-10(17)6-7-15(13)21-14/h3-9,14,20H,2,17H2,1H3,(H,18,19)
InChIKeyUHJVSAACBIPCLD-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.29
Rot. Bonds2

About 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol

3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol (PubChem CID 82368350) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol.

Molecular Properties

Compound Name3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol
PubChem CID82368350
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol
SMILESCCC1Oc2ccc(N)cc2N=C1Nc1cccc(O)c1
InChIInChI=1S/C16H17N3O2/c1-2-14-16(18-11-4-3-5-12(20)9-11)19-13-8-10(17)6-7-15(13)21-14/h3-9,14,20H,2,17H2,1H3,(H,18,19)
InChIKeyUHJVSAACBIPCLD-UHFFFAOYSA-N
XLogP3.29
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol?
The IUPAC name of 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol (CID 82368350) is 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol.
What is the SMILES notation for 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol?
The canonical SMILES for 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol is CCC1Oc2ccc(N)cc2N=C1Nc1cccc(O)c1.
What is the InChIKey of 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol?
The InChIKey is UHJVSAACBIPCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-14-16(18-11-4-3-5-12(20)9-11)19-13-8-10(17)6-7-15(13)21-14/h3-9,14,20H,2,17H2,1H3,(H,18,19).
What are the key properties of 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol?
3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol has a molecular weight of 283.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-ethyl-2H-1,4-benzoxazin-3-yl)amino]phenol is sourced from PubChem (CID 82368350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).