3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine

C8H8Cl2N2 — CID 169463336

IUPAC3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine
SMILESNCC=Cc1c(Cl)ccnc1Cl
InChIInChI=1S/C8H8Cl2N2/c9-7-3-5-12-8(10)6(7)2-1-4-11/h1-3,5H,4,11H2
InChIKeyXHMMTUYUOFJAGG-UHFFFAOYSA-N
MW203.07 g/mol
LogP2.36
Rot. Bonds2

About 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine

3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine (PubChem CID 169463336) has the molecular formula C8H8Cl2N2 and a molecular weight of 203.07 g/mol. Its IUPAC name is 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine
PubChem CID169463336
Molecular FormulaC8H8Cl2N2
Molecular Weight203.07 g/mol
Exact Mass202.01
IUPAC Name3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine
SMILESNCC=Cc1c(Cl)ccnc1Cl
InChIInChI=1S/C8H8Cl2N2/c9-7-3-5-12-8(10)6(7)2-1-4-11/h1-3,5H,4,11H2
InChIKeyXHMMTUYUOFJAGG-UHFFFAOYSA-N
XLogP2.36
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.07
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine?
The IUPAC name of 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine (CID 169463336) is 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine?
The canonical SMILES for 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine is NCC=Cc1c(Cl)ccnc1Cl.
What is the InChIKey of 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine?
The InChIKey is XHMMTUYUOFJAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2/c9-7-3-5-12-8(10)6(7)2-1-4-11/h1-3,5H,4,11H2.
What are the key properties of 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine?
3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine has a molecular weight of 203.07 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-3-pyridinyl)prop-2-en-1-amine is sourced from PubChem (CID 169463336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).