3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline

C13H18N2 — CID 63061360

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1N1CC2CCC1C2
InChIInChI=1S/C13H18N2/c1-9-12(14)3-2-4-13(9)15-8-10-5-6-11(15)7-10/h2-4,10-11H,5-8,14H2,1H3
InChIKeyXWHVZADAFKOSIM-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.57
Rot. Bonds1

About 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline

3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline (PubChem CID 63061360) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline
PubChem CID63061360
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1N1CC2CCC1C2
InChIInChI=1S/C13H18N2/c1-9-12(14)3-2-4-13(9)15-8-10-5-6-11(15)7-10/h2-4,10-11H,5-8,14H2,1H3
InChIKeyXWHVZADAFKOSIM-UHFFFAOYSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline (CID 63061360) is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline is Cc1c(N)cccc1N1CC2CCC1C2.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline?
The InChIKey is XWHVZADAFKOSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-9-12(14)3-2-4-13(9)15-8-10-5-6-11(15)7-10/h2-4,10-11H,5-8,14H2,1H3.
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline?
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline has a molecular weight of 202.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylaniline is sourced from PubChem (CID 63061360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).