N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine

C16H17N2O+ — CID 20784355

IUPACN,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine
SMILESCN(C)c1ccc2c(c1)C=[N+](c1ccccc1)CO2
InChIInChI=1S/C16H17N2O/c1-17(2)15-8-9-16-13(10-15)11-18(12-19-16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/q+1
InChIKeyBWATYHGFGXAIQR-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.87
Rot. Bonds2

About N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine

N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine (PubChem CID 20784355) has the molecular formula C16H17N2O+ and a molecular weight of 253.33 g/mol. Its IUPAC name is N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine
PubChem CID20784355
Molecular FormulaC16H17N2O+
Molecular Weight253.33 g/mol
Exact Mass253.13
IUPAC NameN,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine
SMILESCN(C)c1ccc2c(c1)C=[N+](c1ccccc1)CO2
InChIInChI=1S/C16H17N2O/c1-17(2)15-8-9-16-13(10-15)11-18(12-19-16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/q+1
InChIKeyBWATYHGFGXAIQR-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_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
CID 20784353
5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
CID 22968411
6-N,6-N,17-N,17-N-tetramethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene-6,17-diamine
CID 20784283
3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium
CID 22968424
3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium
CID 91289766
ethane;1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-diamine
CID 90858464
N,N-dimethylaniline
CID 70392672
4-N,4-N-dimethyl-2-phenylbenzene-1,4-diamine
CID 18371357
1-N,1-N,3-N,3-N-tetramethyl-5-phenylbenzene-1,3-diamine
CID 102138083
CID 69241188
CID 69241188
N,N-dimethylaniline;hydrofluoride
CID 160775229
N,N-dimethylaniline;mercury
CID 158660084

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine?
The IUPAC name of N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine (CID 20784355) is N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine.
What is the SMILES notation for N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine?
The canonical SMILES for N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine is CN(C)c1ccc2c(c1)C=[N+](c1ccccc1)CO2.
What is the InChIKey of N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine?
The InChIKey is BWATYHGFGXAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O/c1-17(2)15-8-9-16-13(10-15)11-18(12-19-16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine?
N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine 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 N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine is sourced from PubChem (CID 20784355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).