4-(1-tert-butylazetidin-3-yl)aniline

C13H20N2 — CID 90012865

IUPAC4-(1-tert-butylazetidin-3-yl)aniline
SMILESCC(C)(C)N1CC(c2ccc(N)cc2)C1
InChIInChI=1S/C13H20N2/c1-13(2,3)15-8-11(9-15)10-4-6-12(14)7-5-10/h4-7,11H,8-9,14H2,1-3H3
InChIKeyIMGDLXGDOHQKBF-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.47
Rot. Bonds1

About 4-(1-tert-butylazetidin-3-yl)aniline

4-(1-tert-butylazetidin-3-yl)aniline (PubChem CID 90012865) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 4-(1-tert-butylazetidin-3-yl)aniline.

Molecular Properties

Compound Name4-(1-tert-butylazetidin-3-yl)aniline
PubChem CID90012865
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name4-(1-tert-butylazetidin-3-yl)aniline
SMILESCC(C)(C)N1CC(c2ccc(N)cc2)C1
InChIInChI=1S/C13H20N2/c1-13(2,3)15-8-11(9-15)10-4-6-12(14)7-5-10/h4-7,11H,8-9,14H2,1-3H3
InChIKeyIMGDLXGDOHQKBF-UHFFFAOYSA-N
XLogP2.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-tert-butylazetidin-3-yl)aniline 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 4-(1-tert-butylazetidin-3-yl)aniline?
The IUPAC name of 4-(1-tert-butylazetidin-3-yl)aniline (CID 90012865) is 4-(1-tert-butylazetidin-3-yl)aniline.
What is the SMILES notation for 4-(1-tert-butylazetidin-3-yl)aniline?
The canonical SMILES for 4-(1-tert-butylazetidin-3-yl)aniline is CC(C)(C)N1CC(c2ccc(N)cc2)C1.
What is the InChIKey of 4-(1-tert-butylazetidin-3-yl)aniline?
The InChIKey is IMGDLXGDOHQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-13(2,3)15-8-11(9-15)10-4-6-12(14)7-5-10/h4-7,11H,8-9,14H2,1-3H3.
What are the key properties of 4-(1-tert-butylazetidin-3-yl)aniline?
4-(1-tert-butylazetidin-3-yl)aniline has a molecular weight of 204.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylazetidin-3-yl)aniline is sourced from PubChem (CID 90012865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).