4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline

C13H19N3 — CID 84785591

IUPAC4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
SMILESNc1ccc(CCN2CC3CC(C2)N3)cc1
InChIInChI=1S/C13H19N3/c14-11-3-1-10(2-4-11)5-6-16-8-12-7-13(9-16)15-12/h1-4,12-13,15H,5-9,14H2
InChIKeyPGEXNWRGLPJAKS-UHFFFAOYSA-N
MW217.32 g/mol
LogP0.86
Rot. Bonds3

About 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline

4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline (PubChem CID 84785591) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
PubChem CID84785591
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
SMILESNc1ccc(CCN2CC3CC(C2)N3)cc1
InChIInChI=1S/C13H19N3/c14-11-3-1-10(2-4-11)5-6-16-8-12-7-13(9-16)15-12/h1-4,12-13,15H,5-9,14H2
InChIKeyPGEXNWRGLPJAKS-UHFFFAOYSA-N
XLogP0.86
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
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-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]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-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
CID 113335546
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
1-[2-(4-aminophenyl)ethyl]pyrrolidin-3-ol
CID 62941498
4-[2-(4-cyclopropylpiperazin-1-yl)ethyl]aniline
CID 61440083
3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
CID 84812065
3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777497
4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline
CID 103533938
4-[2-[3-(4-aminophenoxy)piperidin-1-yl]ethyl]aniline
CID 22363113
4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline
CID 62966638
ethyl 1-[2-(4-aminophenyl)ethyl]piperidine-4-carboxylate
CID 22668702
4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline
CID 83817821
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline?
The IUPAC name of 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline (CID 84785591) is 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline is Nc1ccc(CCN2CC3CC(C2)N3)cc1.
What is the InChIKey of 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline?
The InChIKey is PGEXNWRGLPJAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c14-11-3-1-10(2-4-11)5-6-16-8-12-7-13(9-16)15-12/h1-4,12-13,15H,5-9,14H2.
What are the key properties of 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline?
4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline has a molecular weight of 217.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline is sourced from PubChem (CID 84785591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).