N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide

C14H20BrN3O — CID 12993919

IUPACN,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide
SMILESCN(C)c1cccc(OCCn2cc[n+](C)c2)c1.[Br-]
InChIInChI=1S/C14H20N3O.BrH/c1-15(2)13-5-4-6-14(11-13)18-10-9-17-8-7-16(3)12-17;/h4-8,11-12H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyAJENJCRMTBFSMS-UHFFFAOYSA-M
MW326.24 g/mol
LogP-1.54
Rot. Bonds5

About N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide

N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide (PubChem CID 12993919) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide
PubChem CID12993919
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide
SMILESCN(C)c1cccc(OCCn2cc[n+](C)c2)c1.[Br-]
InChIInChI=1S/C14H20N3O.BrH/c1-15(2)13-5-4-6-14(11-13)18-10-9-17-8-7-16(3)12-17;/h4-8,11-12H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyAJENJCRMTBFSMS-UHFFFAOYSA-M
XLogP-1.54
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide?
The IUPAC name of N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide (CID 12993919) is N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide.
What is the SMILES notation for N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide?
The canonical SMILES for N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide is CN(C)c1cccc(OCCn2cc[n+](C)c2)c1.[Br-].
What is the InChIKey of N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide?
The InChIKey is AJENJCRMTBFSMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N3O.BrH/c1-15(2)13-5-4-6-14(11-13)18-10-9-17-8-7-16(3)12-17;/h4-8,11-12H,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide?
N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide has a molecular weight of 326.24 g/mol, XLogP of -1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]aniline bromide is sourced from PubChem (CID 12993919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).