2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline

C15H22BrN3 — CID 115557190

IUPAC2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
SMILESNc1cc(CN2CCC(N3CCCC3)C2)ccc1Br
InChIInChI=1S/C15H22BrN3/c16-14-4-3-12(9-15(14)17)10-18-8-5-13(11-18)19-6-1-2-7-19/h3-4,9,13H,1-2,5-8,10-11,17H2
InChIKeyFCILCEZPYPWXCC-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.70
Rot. Bonds3

About 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline

2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline (PubChem CID 115557190) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
PubChem CID115557190
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
SMILESNc1cc(CN2CCC(N3CCCC3)C2)ccc1Br
InChIInChI=1S/C15H22BrN3/c16-14-4-3-12(9-15(14)17)10-18-8-5-13(11-18)19-6-1-2-7-19/h3-4,9,13H,1-2,5-8,10-11,17H2
InChIKeyFCILCEZPYPWXCC-UHFFFAOYSA-N
XLogP2.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
CID 115557249
2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980206
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 55159178
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 63171631
1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 115557189
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 115557236
[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]furan-2-yl]methanamine
CID 63167064
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline (CID 115557190) is 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline is Nc1cc(CN2CCC(N3CCCC3)C2)ccc1Br.
What is the InChIKey of 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is FCILCEZPYPWXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c16-14-4-3-12(9-15(14)17)10-18-8-5-13(11-18)19-6-1-2-7-19/h3-4,9,13H,1-2,5-8,10-11,17H2.
What are the key properties of 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline?
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 324.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 115557190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).