4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline

C15H16ClN3 — CID 171644743

IUPAC4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline
SMILES[H]/N=C/c1cc(Cl)c(C2CC(C3=NCC=C3)C2)cc1N
InChIInChI=1S/C15H16ClN3/c16-13-6-11(8-17)14(18)7-12(13)9-4-10(5-9)15-2-1-3-19-15/h1-2,6-10,17H,3-5,18H2/b17-8+
InChIKeyGGIUSXGSOYLESD-CAOOACKPSA-N
MW273.77 g/mol
LogP3.42
Rot. Bonds3

About 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline

4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline (PubChem CID 171644743) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline.

Molecular Properties

Compound Name4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline
PubChem CID171644743
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline
SMILES[H]/N=C/c1cc(Cl)c(C2CC(C3=NCC=C3)C2)cc1N
InChIInChI=1S/C15H16ClN3/c16-13-6-11(8-17)14(18)7-12(13)9-4-10(5-9)15-2-1-3-19-15/h1-2,6-10,17H,3-5,18H2/b17-8+
InChIKeyGGIUSXGSOYLESD-CAOOACKPSA-N
XLogP3.42
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]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 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline?
The IUPAC name of 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline (CID 171644743) is 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline.
What is the SMILES notation for 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline?
The canonical SMILES for 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline is [H]/N=C/c1cc(Cl)c(C2CC(C3=NCC=C3)C2)cc1N.
What is the InChIKey of 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline?
The InChIKey is GGIUSXGSOYLESD-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16ClN3/c16-13-6-11(8-17)14(18)7-12(13)9-4-10(5-9)15-2-1-3-19-15/h1-2,6-10,17H,3-5,18H2/b17-8+.
What are the key properties of 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline?
4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline has a molecular weight of 273.77 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methanimidoyl-5-[3-(2H-pyrrol-5-yl)cyclobutyl]aniline is sourced from PubChem (CID 171644743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).