3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide

C23H26BrN3O — CID 72698014

IUPAC3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide
SMILESNc1cccc(OCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)c1.[Br-]
InChIInChI=1S/C23H26N3O.BrH/c24-21-4-3-5-23(16-21)27-18-20-8-6-19(7-9-20)17-25-14-10-22(11-15-25)26-12-1-2-13-26;/h3-11,14-16H,1-2,12-13,17-18,24H2;1H/q+1;/p-1
InChIKeyAQOHOADMHSBFMS-UHFFFAOYSA-M
MW440.39 g/mol
LogP0.79
Rot. Bonds6

About 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide

3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide (PubChem CID 72698014) has the molecular formula C23H26BrN3O and a molecular weight of 440.39 g/mol. Its IUPAC name is 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide.

Molecular Properties

Compound Name3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide
PubChem CID72698014
Molecular FormulaC23H26BrN3O
Molecular Weight440.39 g/mol
Exact Mass439.13
IUPAC Name3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide
SMILESNc1cccc(OCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)c1.[Br-]
InChIInChI=1S/C23H26N3O.BrH/c24-21-4-3-5-23(16-21)27-18-20-8-6-19(7-9-20)17-25-14-10-22(11-15-25)26-12-1-2-13-26;/h3-11,14-16H,1-2,12-13,17-18,24H2;1H/q+1;/p-1
InChIKeyAQOHOADMHSBFMS-UHFFFAOYSA-M
XLogP0.79
TPSA42.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide?
The IUPAC name of 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide (CID 72698014) is 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide.
What is the SMILES notation for 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide?
The canonical SMILES for 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide is Nc1cccc(OCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)c1.[Br-].
What is the InChIKey of 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide?
The InChIKey is AQOHOADMHSBFMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N3O.BrH/c24-21-4-3-5-23(16-21)27-18-20-8-6-19(7-9-20)17-25-14-10-22(11-15-25)26-12-1-2-13-26;/h3-11,14-16H,1-2,12-13,17-18,24H2;1H/q+1;/p-1.
What are the key properties of 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide?
3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide has a molecular weight of 440.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide is sourced from PubChem (CID 72698014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).