4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride

C14H22ClN3 — CID 20829231

IUPAC4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride
SMILESNc1ccc(N2CCC([NH+]3CCCC3)C2)cc1.[Cl-]
InChIInChI=1S/C14H21N3.ClH/c15-12-3-5-13(6-4-12)17-10-7-14(11-17)16-8-1-2-9-16;/h3-6,14H,1-2,7-11,15H2;1H
InChIKeyWYPAFQXSFNXZGF-UHFFFAOYSA-N
MW267.80 g/mol
LogP-2.47
Rot. Bonds2

About 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride

4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride (PubChem CID 20829231) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride
PubChem CID20829231
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride
SMILESNc1ccc(N2CCC([NH+]3CCCC3)C2)cc1.[Cl-]
InChIInChI=1S/C14H21N3.ClH/c15-12-3-5-13(6-4-12)17-10-7-14(11-17)16-8-1-2-9-16;/h3-6,14H,1-2,7-11,15H2;1H
InChIKeyWYPAFQXSFNXZGF-UHFFFAOYSA-N
XLogP-2.47
TPSA33.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride 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 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride?
The IUPAC name of 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride (CID 20829231) is 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride.
What is the SMILES notation for 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride?
The canonical SMILES for 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride is Nc1ccc(N2CCC([NH+]3CCCC3)C2)cc1.[Cl-].
What is the InChIKey of 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride?
The InChIKey is WYPAFQXSFNXZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.ClH/c15-12-3-5-13(6-4-12)17-10-7-14(11-17)16-8-1-2-9-16;/h3-6,14H,1-2,7-11,15H2;1H.
What are the key properties of 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride?
4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride has a molecular weight of 267.80 g/mol, XLogP of -2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ium-1-ylpyrrolidin-1-yl)aniline chloride is sourced from PubChem (CID 20829231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).