3-chloro-N-(2-octoxyethyl)aniline

C16H26ClNO — CID 63506591

IUPAC3-chloro-N-(2-octoxyethyl)aniline
SMILESCCCCCCCCOCCNc1cccc(Cl)c1
InChIInChI=1S/C16H26ClNO/c1-2-3-4-5-6-7-12-19-13-11-18-16-10-8-9-15(17)14-16/h8-10,14,18H,2-7,11-13H2,1H3
InChIKeyAULSMTHMBOEMJD-UHFFFAOYSA-N
MW283.84 g/mol
LogP5.13
Rot. Bonds11

About 3-chloro-N-(2-octoxyethyl)aniline

3-chloro-N-(2-octoxyethyl)aniline (PubChem CID 63506591) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 3-chloro-N-(2-octoxyethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(2-octoxyethyl)aniline
PubChem CID63506591
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name3-chloro-N-(2-octoxyethyl)aniline
SMILESCCCCCCCCOCCNc1cccc(Cl)c1
InChIInChI=1S/C16H26ClNO/c1-2-3-4-5-6-7-12-19-13-11-18-16-10-8-9-15(17)14-16/h8-10,14,18H,2-7,11-13H2,1H3
InChIKeyAULSMTHMBOEMJD-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.84
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(2-octoxyethyl)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 3-chloro-N-(2-octoxyethyl)aniline?
The IUPAC name of 3-chloro-N-(2-octoxyethyl)aniline (CID 63506591) is 3-chloro-N-(2-octoxyethyl)aniline.
What is the SMILES notation for 3-chloro-N-(2-octoxyethyl)aniline?
The canonical SMILES for 3-chloro-N-(2-octoxyethyl)aniline is CCCCCCCCOCCNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-octoxyethyl)aniline?
The InChIKey is AULSMTHMBOEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-2-3-4-5-6-7-12-19-13-11-18-16-10-8-9-15(17)14-16/h8-10,14,18H,2-7,11-13H2,1H3.
What are the key properties of 3-chloro-N-(2-octoxyethyl)aniline?
3-chloro-N-(2-octoxyethyl)aniline has a molecular weight of 283.84 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-octoxyethyl)aniline is sourced from PubChem (CID 63506591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).