4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline

C16H17N2O+ — CID 20784353

IUPAC4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc([N+]2=Cc3ccccc3OC2)cc1
InChIInChI=1S/C16H17N2O/c1-17(2)14-7-9-15(10-8-14)18-11-13-5-3-4-6-16(13)19-12-18/h3-11H,12H2,1-2H3/q+1
InChIKeyDUBYHGGQEXRUIT-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.87
Rot. Bonds2

About 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline

4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline (PubChem CID 20784353) has the molecular formula C16H17N2O+ and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
PubChem CID20784353
Molecular FormulaC16H17N2O+
Molecular Weight253.33 g/mol
Exact Mass253.13
IUPAC Name4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc([N+]2=Cc3ccccc3OC2)cc1
InChIInChI=1S/C16H17N2O/c1-17(2)14-7-9-15(10-8-14)18-11-13-5-3-4-6-16(13)19-12-18/h3-11H,12H2,1-2H3/q+1
InChIKeyDUBYHGGQEXRUIT-UHFFFAOYSA-N
XLogP2.87
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline (CID 20784353) is 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline is CN(C)c1ccc([N+]2=Cc3ccccc3OC2)cc1.
What is the InChIKey of 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline?
The InChIKey is DUBYHGGQEXRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O/c1-17(2)14-7-9-15(10-8-14)18-11-13-5-3-4-6-16(13)19-12-18/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline?
4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline has a molecular weight of 253.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline is sourced from PubChem (CID 20784353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).