4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline

C12H16ClNO2 — CID 63558935

IUPAC4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline
SMILESClc1ccc(NCCOC2CCOC2)cc1
InChIInChI=1S/C12H16ClNO2/c13-10-1-3-11(4-2-10)14-6-8-16-12-5-7-15-9-12/h1-4,12,14H,5-9H2
InChIKeyKUQLYDMBDKJBAF-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.56
Rot. Bonds5

About 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline

4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline (PubChem CID 63558935) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline
PubChem CID63558935
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline
SMILESClc1ccc(NCCOC2CCOC2)cc1
InChIInChI=1S/C12H16ClNO2/c13-10-1-3-11(4-2-10)14-6-8-16-12-5-7-15-9-12/h1-4,12,14H,5-9H2
InChIKeyKUQLYDMBDKJBAF-UHFFFAOYSA-N
XLogP2.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline (CID 63558935) is 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline is Clc1ccc(NCCOC2CCOC2)cc1.
What is the InChIKey of 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline?
The InChIKey is KUQLYDMBDKJBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-10-1-3-11(4-2-10)14-6-8-16-12-5-7-15-9-12/h1-4,12,14H,5-9H2.
What are the key properties of 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline?
4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline has a molecular weight of 241.72 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(oxolan-3-yloxy)ethyl]aniline is sourced from PubChem (CID 63558935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).