N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline

C17H19N2O+ — CID 20784349

IUPACN,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline
SMILESCc1cccc2c1OC[N+](c1cccc(N(C)C)c1)=C2
InChIInChI=1S/C17H19N2O/c1-13-6-4-7-14-11-19(12-20-17(13)14)16-9-5-8-15(10-16)18(2)3/h4-11H,12H2,1-3H3/q+1
InChIKeyOHHRJCWXXMMFGC-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.17
Rot. Bonds2

About N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline

N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline (PubChem CID 20784349) has the molecular formula C17H19N2O+ and a molecular weight of 267.35 g/mol. Its IUPAC name is N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline
PubChem CID20784349
Molecular FormulaC17H19N2O+
Molecular Weight267.35 g/mol
Exact Mass267.15
IUPAC NameN,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline
SMILESCc1cccc2c1OC[N+](c1cccc(N(C)C)c1)=C2
InChIInChI=1S/C17H19N2O/c1-13-6-4-7-14-11-19(12-20-17(13)14)16-9-5-8-15(10-16)18(2)3/h4-11H,12H2,1-3H3/q+1
InChIKeyOHHRJCWXXMMFGC-UHFFFAOYSA-N
XLogP3.17
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline?
The IUPAC name of N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline (CID 20784349) is N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline.
What is the SMILES notation for N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline?
The canonical SMILES for N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline is Cc1cccc2c1OC[N+](c1cccc(N(C)C)c1)=C2.
What is the InChIKey of N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline?
The InChIKey is OHHRJCWXXMMFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O/c1-13-6-4-7-14-11-19(12-20-17(13)14)16-9-5-8-15(10-16)18(2)3/h4-11H,12H2,1-3H3/q+1.
What are the key properties of N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline?
N,N-dimethyl-3-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline has a molecular weight of 267.35 g/mol, XLogP of 3.17, 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-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)aniline is sourced from PubChem (CID 20784349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).