(E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine

C12H17ClN2 — CID 170212251

IUPAC(E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine
SMILESC=C(CCC)C1=CC=CN(/C(Cl)=C\N)C1
InChIInChI=1S/C12H17ClN2/c1-3-5-10(2)11-6-4-7-15(9-11)12(13)8-14/h4,6-8H,2-3,5,9,14H2,1H3/b12-8-
InChIKeyUWTKYQSLNVLFMZ-WQLSENKSSA-N
MW224.73 g/mol
LogP3.09
Rot. Bonds4

About (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine

(E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine (PubChem CID 170212251) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine.

Molecular Properties

Compound Name(E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine
PubChem CID170212251
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name(E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine
SMILESC=C(CCC)C1=CC=CN(/C(Cl)=C\N)C1
InChIInChI=1S/C12H17ClN2/c1-3-5-10(2)11-6-4-7-15(9-11)12(13)8-14/h4,6-8H,2-3,5,9,14H2,1H3/b12-8-
InChIKeyUWTKYQSLNVLFMZ-WQLSENKSSA-N
XLogP3.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine?
The IUPAC name of (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine (CID 170212251) is (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine.
What is the SMILES notation for (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine?
The canonical SMILES for (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine is C=C(CCC)C1=CC=CN(/C(Cl)=C\N)C1.
What is the InChIKey of (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine?
The InChIKey is UWTKYQSLNVLFMZ-WQLSENKSSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-3-5-10(2)11-6-4-7-15(9-11)12(13)8-14/h4,6-8H,2-3,5,9,14H2,1H3/b12-8-.
What are the key properties of (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine?
(E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine has a molecular weight of 224.73 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-2-(3-pent-1-en-2-yl-2H-pyridin-1-yl)ethenamine is sourced from PubChem (CID 170212251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).