4-(azetidin-1-yl)aniline

C9H12N2 — CID 45078992

IUPAC4-(azetidin-1-yl)aniline
SMILESNc1ccc(N2CCC2)cc1
InChIInChI=1S/C9H12N2/c10-8-2-4-9(5-3-8)11-6-1-7-11/h2-5H,1,6-7,10H2
InChIKeyUWVKFAPNLNOQOF-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.48
Rot. Bonds1

About 4-(azetidin-1-yl)aniline

4-(azetidin-1-yl)aniline (PubChem CID 45078992) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-(azetidin-1-yl)aniline.

Molecular Properties

Compound Name4-(azetidin-1-yl)aniline
PubChem CID45078992
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4-(azetidin-1-yl)aniline
SMILESNc1ccc(N2CCC2)cc1
InChIInChI=1S/C9H12N2/c10-8-2-4-9(5-3-8)11-6-1-7-11/h2-5H,1,6-7,10H2
InChIKeyUWVKFAPNLNOQOF-UHFFFAOYSA-N
XLogP1.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)aniline?
The IUPAC name of 4-(azetidin-1-yl)aniline (CID 45078992) is 4-(azetidin-1-yl)aniline.
What is the SMILES notation for 4-(azetidin-1-yl)aniline?
The canonical SMILES for 4-(azetidin-1-yl)aniline is Nc1ccc(N2CCC2)cc1.
What is the InChIKey of 4-(azetidin-1-yl)aniline?
The InChIKey is UWVKFAPNLNOQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c10-8-2-4-9(5-3-8)11-6-1-7-11/h2-5H,1,6-7,10H2.
What are the key properties of 4-(azetidin-1-yl)aniline?
4-(azetidin-1-yl)aniline has a molecular weight of 148.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)aniline is sourced from PubChem (CID 45078992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).