N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline

C18H19N2O+ — CID 20668137

IUPACN-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
SMILESCCC[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21
InChIInChI=1S/C18H18N2O/c1-2-14-20-16-10-6-7-11-17(16)21-18(20)12-13-19-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/p+1
InChIKeyRKLNKYCRBQFIOY-UHFFFAOYSA-O
MW279.36 g/mol
LogP4.21
Rot. Bonds5

About N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline

N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline (PubChem CID 20668137) has the molecular formula C18H19N2O+ and a molecular weight of 279.36 g/mol. Its IUPAC name is N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
PubChem CID20668137
Molecular FormulaC18H19N2O+
Molecular Weight279.36 g/mol
Exact Mass279.15
IUPAC NameN-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
SMILESCCC[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21
InChIInChI=1S/C18H18N2O/c1-2-14-20-16-10-6-7-11-17(16)21-18(20)12-13-19-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/p+1
InChIKeyRKLNKYCRBQFIOY-UHFFFAOYSA-O
XLogP4.21
TPSA29.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
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-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline?
The IUPAC name of N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline (CID 20668137) is N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline is CCC[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21.
What is the InChIKey of N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline?
The InChIKey is RKLNKYCRBQFIOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O/c1-2-14-20-16-10-6-7-11-17(16)21-18(20)12-13-19-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/p+1.
What are the key properties of N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline?
N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline has a molecular weight of 279.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 20668137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).