4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine

C10H13ClN2 — CID 170495263

IUPAC4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccnc(Cl)c1
InChIInChI=1S/C10H13ClN2/c1-12-6-3-2-4-9-5-7-13-10(11)8-9/h2,4-5,7-8,12H,3,6H2,1H3
InChIKeyUVOHYDNHMYAKCX-UHFFFAOYSA-N
MW196.68 g/mol
LogP2.36
Rot. Bonds4

About 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine

4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine (PubChem CID 170495263) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
PubChem CID170495263
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccnc(Cl)c1
InChIInChI=1S/C10H13ClN2/c1-12-6-3-2-4-9-5-7-13-10(11)8-9/h2,4-5,7-8,12H,3,6H2,1H3
InChIKeyUVOHYDNHMYAKCX-UHFFFAOYSA-N
XLogP2.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine (CID 170495263) is 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine is CNCCC=Cc1ccnc(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine?
The InChIKey is UVOHYDNHMYAKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2/c1-12-6-3-2-4-9-5-7-13-10(11)8-9/h2,4-5,7-8,12H,3,6H2,1H3.
What are the key properties of 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine?
4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine has a molecular weight of 196.68 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170495263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).