2,3-bis(1-chloroethyl)aniline

C10H13Cl2N — CID 23046773

IUPAC2,3-bis(1-chloroethyl)aniline
SMILESCC(Cl)c1cccc(N)c1C(C)Cl
InChIInChI=1S/C10H13Cl2N/c1-6(11)8-4-3-5-9(13)10(8)7(2)12/h3-7H,13H2,1-2H3
InChIKeyIQEHNPOPEKEGII-UHFFFAOYSA-N
MW218.13 g/mol
LogP3.87
Rot. Bonds2

About 2,3-bis(1-chloroethyl)aniline

2,3-bis(1-chloroethyl)aniline (PubChem CID 23046773) has the molecular formula C10H13Cl2N and a molecular weight of 218.13 g/mol. Its IUPAC name is 2,3-bis(1-chloroethyl)aniline.

Molecular Properties

Compound Name2,3-bis(1-chloroethyl)aniline
PubChem CID23046773
Molecular FormulaC10H13Cl2N
Molecular Weight218.13 g/mol
Exact Mass217.04
IUPAC Name2,3-bis(1-chloroethyl)aniline
SMILESCC(Cl)c1cccc(N)c1C(C)Cl
InChIInChI=1S/C10H13Cl2N/c1-6(11)8-4-3-5-9(13)10(8)7(2)12/h3-7H,13H2,1-2H3
InChIKeyIQEHNPOPEKEGII-UHFFFAOYSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-bis(1-chloroethyl)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 2,3-bis(1-chloroethyl)aniline?
The IUPAC name of 2,3-bis(1-chloroethyl)aniline (CID 23046773) is 2,3-bis(1-chloroethyl)aniline.
What is the SMILES notation for 2,3-bis(1-chloroethyl)aniline?
The canonical SMILES for 2,3-bis(1-chloroethyl)aniline is CC(Cl)c1cccc(N)c1C(C)Cl.
What is the InChIKey of 2,3-bis(1-chloroethyl)aniline?
The InChIKey is IQEHNPOPEKEGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N/c1-6(11)8-4-3-5-9(13)10(8)7(2)12/h3-7H,13H2,1-2H3.
What are the key properties of 2,3-bis(1-chloroethyl)aniline?
2,3-bis(1-chloroethyl)aniline has a molecular weight of 218.13 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-chloroethyl)aniline is sourced from PubChem (CID 23046773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).