4-methyl-2-(3-methylazetidin-1-yl)aniline

C11H16N2 — CID 112557819

IUPAC4-methyl-2-(3-methylazetidin-1-yl)aniline
SMILESCc1ccc(N)c(N2CC(C)C2)c1
InChIInChI=1S/C11H16N2/c1-8-3-4-10(12)11(5-8)13-6-9(2)7-13/h3-5,9H,6-7,12H2,1-2H3
InChIKeySOIXJKFODQPVJJ-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.03
Rot. Bonds1

About 4-methyl-2-(3-methylazetidin-1-yl)aniline

4-methyl-2-(3-methylazetidin-1-yl)aniline (PubChem CID 112557819) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-methyl-2-(3-methylazetidin-1-yl)aniline.

Molecular Properties

Compound Name4-methyl-2-(3-methylazetidin-1-yl)aniline
PubChem CID112557819
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-methyl-2-(3-methylazetidin-1-yl)aniline
SMILESCc1ccc(N)c(N2CC(C)C2)c1
InChIInChI=1S/C11H16N2/c1-8-3-4-10(12)11(5-8)13-6-9(2)7-13/h3-5,9H,6-7,12H2,1-2H3
InChIKeySOIXJKFODQPVJJ-UHFFFAOYSA-N
XLogP2.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.03
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 4-methyl-2-(3-methylazetidin-1-yl)aniline?
The IUPAC name of 4-methyl-2-(3-methylazetidin-1-yl)aniline (CID 112557819) is 4-methyl-2-(3-methylazetidin-1-yl)aniline.
What is the SMILES notation for 4-methyl-2-(3-methylazetidin-1-yl)aniline?
The canonical SMILES for 4-methyl-2-(3-methylazetidin-1-yl)aniline is Cc1ccc(N)c(N2CC(C)C2)c1.
What is the InChIKey of 4-methyl-2-(3-methylazetidin-1-yl)aniline?
The InChIKey is SOIXJKFODQPVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-8-3-4-10(12)11(5-8)13-6-9(2)7-13/h3-5,9H,6-7,12H2,1-2H3.
What are the key properties of 4-methyl-2-(3-methylazetidin-1-yl)aniline?
4-methyl-2-(3-methylazetidin-1-yl)aniline has a molecular weight of 176.26 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylazetidin-1-yl)aniline is sourced from PubChem (CID 112557819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).