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

C12H17N3 — CID 84777504

IUPAC2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
SMILESCN1C2CC1CN(c1ccccc1N)C2
InChIInChI=1S/C12H17N3/c1-14-9-6-10(14)8-15(7-9)12-5-3-2-4-11(12)13/h2-5,9-10H,6-8,13H2,1H3
InChIKeyYGAPOPRTOKLJKU-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.16
Rot. Bonds1

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

2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline (PubChem CID 84777504) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline.

Molecular Properties

Compound Name2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
PubChem CID84777504
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline
SMILESCN1C2CC1CN(c1ccccc1N)C2
InChIInChI=1S/C12H17N3/c1-14-9-6-10(14)8-15(7-9)12-5-3-2-4-11(12)13/h2-5,9-10H,6-8,13H2,1H3
InChIKeyYGAPOPRTOKLJKU-UHFFFAOYSA-N
XLogP1.16
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline?
The IUPAC name of 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline (CID 84777504) is 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline.
What is the SMILES notation for 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline?
The canonical SMILES for 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline is CN1C2CC1CN(c1ccccc1N)C2.
What is the InChIKey of 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline?
The InChIKey is YGAPOPRTOKLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-14-9-6-10(14)8-15(7-9)12-5-3-2-4-11(12)13/h2-5,9-10H,6-8,13H2,1H3.
What are the key properties of 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline?
2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline has a molecular weight of 203.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)aniline is sourced from PubChem (CID 84777504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).