2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium

C13H21ClN3O+ — CID 169369058

IUPAC2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOc1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C13H21ClN3O/c1-17(2,3)8-9-18-12-6-4-11(5-7-12)16-13(15)10-14/h4-7H,8-10H2,1-3H3,(H2,15,16)/q+1
InChIKeyIAXVTTZBRGNVGV-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.00
Rot. Bonds6

About 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium

2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium (PubChem CID 169369058) has the molecular formula C13H21ClN3O+ and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium
PubChem CID169369058
Molecular FormulaC13H21ClN3O+
Molecular Weight270.78 g/mol
Exact Mass270.14
IUPAC Name2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOc1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C13H21ClN3O/c1-17(2,3)8-9-18-12-6-4-11(5-7-12)16-13(15)10-14/h4-7H,8-10H2,1-3H3,(H2,15,16)/q+1
InChIKeyIAXVTTZBRGNVGV-UHFFFAOYSA-N
XLogP2.00
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium (CID 169369058) is 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium is C[N+](C)(C)CCOc1ccc(/N=C(/N)CCl)cc1.
What is the InChIKey of 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium?
The InChIKey is IAXVTTZBRGNVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN3O/c1-17(2,3)8-9-18-12-6-4-11(5-7-12)16-13(15)10-14/h4-7H,8-10H2,1-3H3,(H2,15,16)/q+1.
What are the key properties of 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium?
2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium has a molecular weight of 270.78 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 169369058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).