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

C11H15N3 — CID 84771248

IUPAC4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
SMILESNc1ccc(N2CC3CC(C2)N3)cc1
InChIInChI=1S/C11H15N3/c12-8-1-3-11(4-2-8)14-6-9-5-10(7-14)13-9/h1-4,9-10,13H,5-7,12H2
InChIKeyGDHNGBMBLGBLTO-UHFFFAOYSA-N
MW189.26 g/mol
LogP0.82
Rot. Bonds1

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

4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline (PubChem CID 84771248) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline.

Molecular Properties

Compound Name4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
PubChem CID84771248
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
SMILESNc1ccc(N2CC3CC(C2)N3)cc1
InChIInChI=1S/C11H15N3/c12-8-1-3-11(4-2-8)14-6-9-5-10(7-14)13-9/h1-4,9-10,13H,5-7,12H2
InChIKeyGDHNGBMBLGBLTO-UHFFFAOYSA-N
XLogP0.82
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(4-aminophenyl)azepane-3,4,5,6-tetrol
CID 23103824
3-(4-propan-2-ylphenyl)-3,8-diazabicyclo[3.2.1]octane
CID 170442503
4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
CID 129414434
3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
CID 25168854
4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
CID 84785591
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
4-(3-methylpiperazin-1-yl)aniline
CID 23287543
3-(4-bromophenyl)-3,9-diazabicyclo[3.3.1]nonane
CID 24742893
4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
CID 70313854
[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777501
3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane
CID 84770848
4-[1-(4-aminophenyl)piperidin-3-yl]aniline
CID 151992764

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline?
The IUPAC name of 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline (CID 84771248) is 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline.
What is the SMILES notation for 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline?
The canonical SMILES for 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline is Nc1ccc(N2CC3CC(C2)N3)cc1.
What is the InChIKey of 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline?
The InChIKey is GDHNGBMBLGBLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c12-8-1-3-11(4-2-8)14-6-9-5-10(7-14)13-9/h1-4,9-10,13H,5-7,12H2.
What are the key properties of 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline?
4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline has a molecular weight of 189.26 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline is sourced from PubChem (CID 84771248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).