3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane

C18H22ClNO — CID 142217763

IUPAC3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane
SMILESCC.COc1cc(-c2ncccc2CCl)cc(C2CC2)c1
InChIInChI=1S/C16H16ClNO.C2H6/c1-19-15-8-13(11-4-5-11)7-14(9-15)16-12(10-17)3-2-6-18-16;1-2/h2-3,6-9,11H,4-5,10H2,1H3;1-2H3
InChIKeyYRTTVTRXEMUJHN-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.40
Rot. Bonds4

About 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane

3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane (PubChem CID 142217763) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane.

Molecular Properties

Compound Name3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane
PubChem CID142217763
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane
SMILESCC.COc1cc(-c2ncccc2CCl)cc(C2CC2)c1
InChIInChI=1S/C16H16ClNO.C2H6/c1-19-15-8-13(11-4-5-11)7-14(9-15)16-12(10-17)3-2-6-18-16;1-2/h2-3,6-9,11H,4-5,10H2,1H3;1-2H3
InChIKeyYRTTVTRXEMUJHN-UHFFFAOYSA-N
XLogP5.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane?
The IUPAC name of 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane (CID 142217763) is 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane.
What is the SMILES notation for 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane?
The canonical SMILES for 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane is CC.COc1cc(-c2ncccc2CCl)cc(C2CC2)c1.
What is the InChIKey of 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane?
The InChIKey is YRTTVTRXEMUJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO.C2H6/c1-19-15-8-13(11-4-5-11)7-14(9-15)16-12(10-17)3-2-6-18-16;1-2/h2-3,6-9,11H,4-5,10H2,1H3;1-2H3.
What are the key properties of 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane?
3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane has a molecular weight of 303.83 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(3-cyclopropyl-5-methoxyphenyl)pyridine;ethane is sourced from PubChem (CID 142217763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).