N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine

C13H19ClN2O — CID 79114404

IUPACN-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine
SMILESC=CCCCOc1ncc(CNCC)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-3-5-6-7-17-13-12(14)8-11(10-16-13)9-15-4-2/h3,8,10,15H,1,4-7,9H2,2H3
InChIKeyNQKDTBGSBSWQII-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.19
Rot. Bonds8

About N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine

N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine (PubChem CID 79114404) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine
PubChem CID79114404
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine
SMILESC=CCCCOc1ncc(CNCC)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-3-5-6-7-17-13-12(14)8-11(10-16-13)9-15-4-2/h3,8,10,15H,1,4-7,9H2,2H3
InChIKeyNQKDTBGSBSWQII-UHFFFAOYSA-N
XLogP3.19
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine (CID 79114404) is N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine is C=CCCCOc1ncc(CNCC)cc1Cl.
What is the InChIKey of N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine?
The InChIKey is NQKDTBGSBSWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-3-5-6-7-17-13-12(14)8-11(10-16-13)9-15-4-2/h3,8,10,15H,1,4-7,9H2,2H3.
What are the key properties of N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine?
N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine has a molecular weight of 254.76 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 79114404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).