4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline

C13H19N3 — CID 164520230

IUPAC4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline
SMILESCN1CC2CCC1CN2c1ccc(N)cc1
InChIInChI=1S/C13H19N3/c1-15-8-13-7-6-12(15)9-16(13)11-4-2-10(14)3-5-11/h2-5,12-13H,6-9,14H2,1H3
InChIKeyNAVUWMGKGXYOMO-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.55
Rot. Bonds1

About 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline

4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline (PubChem CID 164520230) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline.

Molecular Properties

Compound Name4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline
PubChem CID164520230
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline
SMILESCN1CC2CCC1CN2c1ccc(N)cc1
InChIInChI=1S/C13H19N3/c1-15-8-13-7-6-12(15)9-16(13)11-4-2-10(14)3-5-11/h2-5,12-13H,6-9,14H2,1H3
InChIKeyNAVUWMGKGXYOMO-UHFFFAOYSA-N
XLogP1.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)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

4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
(1S,4S)-2-(4-iodophenyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 170043061
4-[(5S)-8,8-difluoro-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]aniline
CID 138515875
1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]ethanone
CID 84793811
4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
CID 129406378
2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
CID 171062930
2-amino-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 67114778
4-(2-ethylpyrrolidin-1-yl)aniline
CID 60973731
(1S,4S)-2-methyl-5-(2-methyl-4-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 126578132
[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
CID 86590479
3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
CID 134100639
11,13-dimethyl-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
CID 59712102

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline?
The IUPAC name of 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline (CID 164520230) is 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline.
What is the SMILES notation for 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline?
The canonical SMILES for 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline is CN1CC2CCC1CN2c1ccc(N)cc1.
What is the InChIKey of 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline?
The InChIKey is NAVUWMGKGXYOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-15-8-13-7-6-12(15)9-16(13)11-4-2-10(14)3-5-11/h2-5,12-13H,6-9,14H2,1H3.
What are the key properties of 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline?
4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline has a molecular weight of 217.32 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline is sourced from PubChem (CID 164520230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).