N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine

C16H17N2O+ — CID 22968868

IUPACN,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine
SMILESCN(C)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C16H17N2O/c1-17(2)15-10-6-7-13-11-18(12-19-16(13)15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1
InChIKeyIFLRJMKTXWLSQY-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.87
Rot. Bonds2

About N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine

N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine (PubChem CID 22968868) 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-8-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine
PubChem CID22968868
Molecular FormulaC16H17N2O+
Molecular Weight253.33 g/mol
Exact Mass253.13
IUPAC NameN,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine
SMILESCN(C)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C16H17N2O/c1-17(2)15-10-6-7-13-11-18(12-19-16(13)15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1
InChIKeyIFLRJMKTXWLSQY-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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzoxazin-3-ium
CID 22968427
3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbonitrile
CID 22968572
N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-6-amine
CID 20784355
3-phenyl-8-prop-2-enyl-2H-1,3-benzoxazin-3-ium
CID 22968424
4-(2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
CID 20784353
3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-(9-methylfluoren-9-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium
CID 91289766
8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;methyl 3-phenyl-2H-1,3-benzoxazin-3-ium-8-carbodithioate
CID 91330361
3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium
CID 22968152
5,6-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
CID 22968411
3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783355
trimethyl-(3-phenyl-1-trimethylsilyl-2H-quinazoline-1,3-diium-1-yl)silane
CID 21343063
3-phenyl-8-prop-1-en-2-yl-2H-1,3-benzothiazin-3-ium
CID 21342673

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine?
The IUPAC name of N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine (CID 22968868) is N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine.
What is the SMILES notation for N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine?
The canonical SMILES for N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine is CN(C)c1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine?
The InChIKey is IFLRJMKTXWLSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O/c1-17(2)15-10-6-7-13-11-18(12-19-16(13)15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine?
N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-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-8-amine is sourced from PubChem (CID 22968868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).