2-(3-tert-butylazetidin-1-yl)-4-methylaniline

C14H22N2 — CID 112557821

IUPAC2-(3-tert-butylazetidin-1-yl)-4-methylaniline
SMILESCc1ccc(N)c(N2CC(C(C)(C)C)C2)c1
InChIInChI=1S/C14H22N2/c1-10-5-6-12(15)13(7-10)16-8-11(9-16)14(2,3)4/h5-7,11H,8-9,15H2,1-4H3
InChIKeyRAKOBPLDVHQDEK-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.06
Rot. Bonds1

About 2-(3-tert-butylazetidin-1-yl)-4-methylaniline

2-(3-tert-butylazetidin-1-yl)-4-methylaniline (PubChem CID 112557821) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-(3-tert-butylazetidin-1-yl)-4-methylaniline.

Molecular Properties

Compound Name2-(3-tert-butylazetidin-1-yl)-4-methylaniline
PubChem CID112557821
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name2-(3-tert-butylazetidin-1-yl)-4-methylaniline
SMILESCc1ccc(N)c(N2CC(C(C)(C)C)C2)c1
InChIInChI=1S/C14H22N2/c1-10-5-6-12(15)13(7-10)16-8-11(9-16)14(2,3)4/h5-7,11H,8-9,15H2,1-4H3
InChIKeyRAKOBPLDVHQDEK-UHFFFAOYSA-N
XLogP3.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-tert-butylazetidin-1-yl)-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylazetidin-1-yl)-4-methylaniline?
The IUPAC name of 2-(3-tert-butylazetidin-1-yl)-4-methylaniline (CID 112557821) is 2-(3-tert-butylazetidin-1-yl)-4-methylaniline.
What is the SMILES notation for 2-(3-tert-butylazetidin-1-yl)-4-methylaniline?
The canonical SMILES for 2-(3-tert-butylazetidin-1-yl)-4-methylaniline is Cc1ccc(N)c(N2CC(C(C)(C)C)C2)c1.
What is the InChIKey of 2-(3-tert-butylazetidin-1-yl)-4-methylaniline?
The InChIKey is RAKOBPLDVHQDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-10-5-6-12(15)13(7-10)16-8-11(9-16)14(2,3)4/h5-7,11H,8-9,15H2,1-4H3.
What are the key properties of 2-(3-tert-butylazetidin-1-yl)-4-methylaniline?
2-(3-tert-butylazetidin-1-yl)-4-methylaniline has a molecular weight of 218.34 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylazetidin-1-yl)-4-methylaniline is sourced from PubChem (CID 112557821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).