1-(6-chloro-2-pyridinyl)but-3-en-1-amine

C9H11ClN2 — CID 55294039

IUPAC1-(6-chloro-2-pyridinyl)but-3-en-1-amine
SMILESC=CCC(N)c1cccc(Cl)n1
InChIInChI=1S/C9H11ClN2/c1-2-4-7(11)8-5-3-6-9(10)12-8/h2-3,5-7H,1,4,11H2
InChIKeyJNQNODVYPORZQI-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.31
Rot. Bonds3

About 1-(6-chloro-2-pyridinyl)but-3-en-1-amine

1-(6-chloro-2-pyridinyl)but-3-en-1-amine (PubChem CID 55294039) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)but-3-en-1-amine
PubChem CID55294039
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name1-(6-chloro-2-pyridinyl)but-3-en-1-amine
SMILESC=CCC(N)c1cccc(Cl)n1
InChIInChI=1S/C9H11ClN2/c1-2-4-7(11)8-5-3-6-9(10)12-8/h2-3,5-7H,1,4,11H2
InChIKeyJNQNODVYPORZQI-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(6-methyl-2-pyridinyl)but-3-en-1-amine
CID 55293021
(1R)-1-(6-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203392
(1R)-1-(6-chloro-2-pyridinyl)prop-2-en-1-amine
CID 55273929
1-(6-chloro-2-pyridinyl)-2-methoxyethanamine
CID 55272790
3-amino-3-(6-chloro-2-pyridinyl)propanenitrile
CID 55294253
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
1-(6-chloro-2-pyridinyl)-2-pyridin-2-ylethanamine
CID 19973560
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)but-3-en-1-amine
CID 55293036
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
2-amino-1-(6-chloro-2-pyridinyl)ethanol
CID 14578852
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 130779704

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)but-3-en-1-amine?
The IUPAC name of 1-(6-chloro-2-pyridinyl)but-3-en-1-amine (CID 55294039) is 1-(6-chloro-2-pyridinyl)but-3-en-1-amine.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)but-3-en-1-amine?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)but-3-en-1-amine is C=CCC(N)c1cccc(Cl)n1.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)but-3-en-1-amine?
The InChIKey is JNQNODVYPORZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2/c1-2-4-7(11)8-5-3-6-9(10)12-8/h2-3,5-7H,1,4,11H2.
What are the key properties of 1-(6-chloro-2-pyridinyl)but-3-en-1-amine?
1-(6-chloro-2-pyridinyl)but-3-en-1-amine has a molecular weight of 182.65 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)but-3-en-1-amine is sourced from PubChem (CID 55294039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).