5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride

C14H21Cl2NO2 — CID 155758777

IUPAC5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride
SMILESCCCCCC1OCc2c(CCl)cnc(C)c2O1.Cl
InChIInChI=1S/C14H20ClNO2.ClH/c1-3-4-5-6-13-17-9-12-11(7-15)8-16-10(2)14(12)18-13;/h8,13H,3-7,9H2,1-2H3;1H
InChIKeyCDPPZSOIHUTCSR-UHFFFAOYSA-N
MW306.23 g/mol
LogP4.37
Rot. Bonds5

About 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride

5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride (PubChem CID 155758777) has the molecular formula C14H21Cl2NO2 and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride.

Molecular Properties

Compound Name5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride
PubChem CID155758777
Molecular FormulaC14H21Cl2NO2
Molecular Weight306.23 g/mol
Exact Mass305.09
IUPAC Name5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride
SMILESCCCCCC1OCc2c(CCl)cnc(C)c2O1.Cl
InChIInChI=1S/C14H20ClNO2.ClH/c1-3-4-5-6-13-17-9-12-11(7-15)8-16-10(2)14(12)18-13;/h8,13H,3-7,9H2,1-2H3;1H
InChIKeyCDPPZSOIHUTCSR-UHFFFAOYSA-N
XLogP4.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride?
The IUPAC name of 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride (CID 155758777) is 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride.
What is the SMILES notation for 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride?
The canonical SMILES for 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride is CCCCCC1OCc2c(CCl)cnc(C)c2O1.Cl.
What is the InChIKey of 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride?
The InChIKey is CDPPZSOIHUTCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2.ClH/c1-3-4-5-6-13-17-9-12-11(7-15)8-16-10(2)14(12)18-13;/h8,13H,3-7,9H2,1-2H3;1H.
What are the key properties of 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride?
5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride has a molecular weight of 306.23 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridine;hydrochloride is sourced from PubChem (CID 155758777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).