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

C12H17N3 — CID 84777497

IUPAC3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
SMILESNc1cccc(CN2CC3CC(C2)N3)c1
InChIInChI=1S/C12H17N3/c13-10-3-1-2-9(4-10)6-15-7-11-5-12(8-15)14-11/h1-4,11-12,14H,5-8,13H2
InChIKeyIJJDBFUGMRYNHT-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.81
Rot. Bonds2

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

3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline (PubChem CID 84777497) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
PubChem CID84777497
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
SMILESNc1cccc(CN2CC3CC(C2)N3)c1
InChIInChI=1S/C12H17N3/c13-10-3-1-2-9(4-10)6-15-7-11-5-12(8-15)14-11/h1-4,11-12,14H,5-8,13H2
InChIKeyIJJDBFUGMRYNHT-UHFFFAOYSA-N
XLogP0.81
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777949
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
3-[(3-tert-butylazetidin-1-yl)methyl]aniline
CID 79689119
1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone
CID 84793801
3-(azepan-1-ylmethyl)aniline
CID 6484183
1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
CID 75631751
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
CID 15495103
3-[(2-methylthiomorpholin-4-yl)methyl]aniline
CID 115776981
[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777501
3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline
CID 79688073
4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
CID 84785591

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline?
The IUPAC name of 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline (CID 84777497) is 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline.
What is the SMILES notation for 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline?
The canonical SMILES for 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline is Nc1cccc(CN2CC3CC(C2)N3)c1.
What is the InChIKey of 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline?
The InChIKey is IJJDBFUGMRYNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c13-10-3-1-2-9(4-10)6-15-7-11-5-12(8-15)14-11/h1-4,11-12,14H,5-8,13H2.
What are the key properties of 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline?
3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline has a molecular weight of 203.29 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline is sourced from PubChem (CID 84777497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).