4-(6-chloro-3-pyridinyl)but-3-en-1-amine

C9H11ClN2 — CID 170486456

IUPAC4-(6-chloro-3-pyridinyl)but-3-en-1-amine
SMILESNCCC=Cc1ccc(Cl)nc1
InChIInChI=1S/C9H11ClN2/c10-9-5-4-8(7-12-9)3-1-2-6-11/h1,3-5,7H,2,6,11H2
InChIKeyQEZOYQCSHJXIDZ-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.10
Rot. Bonds3

About 4-(6-chloro-3-pyridinyl)but-3-en-1-amine

4-(6-chloro-3-pyridinyl)but-3-en-1-amine (PubChem CID 170486456) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)but-3-en-1-amine
PubChem CID170486456
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name4-(6-chloro-3-pyridinyl)but-3-en-1-amine
SMILESNCCC=Cc1ccc(Cl)nc1
InChIInChI=1S/C9H11ClN2/c10-9-5-4-8(7-12-9)3-1-2-6-11/h1,3-5,7H,2,6,11H2
InChIKeyQEZOYQCSHJXIDZ-UHFFFAOYSA-N
XLogP2.10
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(6-chloro-3-pyridinyl)but-3-en-1-amine 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-(6-chloro-3-pyridinyl)but-3-en-1-amine?
The IUPAC name of 4-(6-chloro-3-pyridinyl)but-3-en-1-amine (CID 170486456) is 4-(6-chloro-3-pyridinyl)but-3-en-1-amine.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)but-3-en-1-amine?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)but-3-en-1-amine is NCCC=Cc1ccc(Cl)nc1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)but-3-en-1-amine?
The InChIKey is QEZOYQCSHJXIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2/c10-9-5-4-8(7-12-9)3-1-2-6-11/h1,3-5,7H,2,6,11H2.
What are the key properties of 4-(6-chloro-3-pyridinyl)but-3-en-1-amine?
4-(6-chloro-3-pyridinyl)but-3-en-1-amine has a molecular weight of 182.65 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)but-3-en-1-amine is sourced from PubChem (CID 170486456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).