3-chloro-4-(4-ethylpiperazin-1-yl)aniline

C12H18ClN3 — CID 934345

IUPAC3-chloro-4-(4-ethylpiperazin-1-yl)aniline
SMILESCCN1CCN(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H18ClN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyOGIDRFDLWCRRNN-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.06
Rot. Bonds2

About 3-chloro-4-(4-ethylpiperazin-1-yl)aniline

3-chloro-4-(4-ethylpiperazin-1-yl)aniline (PubChem CID 934345) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-4-(4-ethylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4-ethylpiperazin-1-yl)aniline
PubChem CID934345
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name3-chloro-4-(4-ethylpiperazin-1-yl)aniline
SMILESCCN1CCN(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H18ClN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyOGIDRFDLWCRRNN-UHFFFAOYSA-N
XLogP2.06
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(4-ethylpiperazin-1-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 3-chloro-4-(4-ethylpiperazin-1-yl)aniline?
The IUPAC name of 3-chloro-4-(4-ethylpiperazin-1-yl)aniline (CID 934345) is 3-chloro-4-(4-ethylpiperazin-1-yl)aniline.
What is the SMILES notation for 3-chloro-4-(4-ethylpiperazin-1-yl)aniline?
The canonical SMILES for 3-chloro-4-(4-ethylpiperazin-1-yl)aniline is CCN1CCN(c2ccc(N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4-ethylpiperazin-1-yl)aniline?
The InChIKey is OGIDRFDLWCRRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 3-chloro-4-(4-ethylpiperazin-1-yl)aniline?
3-chloro-4-(4-ethylpiperazin-1-yl)aniline has a molecular weight of 239.75 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-ethylpiperazin-1-yl)aniline is sourced from PubChem (CID 934345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).