5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine

C15H17ClN2O — CID 81235009

IUPAC5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine
SMILESCc1cc(OCCCc2ccncc2)c(CCl)cn1
InChIInChI=1S/C15H17ClN2O/c1-12-9-15(14(10-16)11-18-12)19-8-2-3-13-4-6-17-7-5-13/h4-7,9,11H,2-3,8,10H2,1H3
InChIKeyDMIQNXAZVJGJIH-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.54
Rot. Bonds6

About 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine

5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine (PubChem CID 81235009) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine.

Molecular Properties

Compound Name5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine
PubChem CID81235009
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine
SMILESCc1cc(OCCCc2ccncc2)c(CCl)cn1
InChIInChI=1S/C15H17ClN2O/c1-12-9-15(14(10-16)11-18-12)19-8-2-3-13-4-6-17-7-5-13/h4-7,9,11H,2-3,8,10H2,1H3
InChIKeyDMIQNXAZVJGJIH-UHFFFAOYSA-N
XLogP3.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.54
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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Related Compounds

[6-methyl-4-(3-pyridin-4-ylpropoxy)-3-pyridinyl]methanamine
CID 81254097
3-(chloromethyl)-4,6-dimethyl-2-(3-pyridin-4-ylpropoxy)pyridine
CID 61269144
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid
CID 81037807
2-chloro-5-methyl-4-(3-pyridin-4-ylpropoxy)aniline
CID 115555280
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide
CID 81037735
N-methyl-1-[3-(3-pyridin-4-ylpropoxy)-4-pyridinyl]methanamine
CID 105075104
5-(chloromethyl)-2-methyl-4-(trifluoromethoxy)pyridine
CID 130093298
5-(chloromethyl)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pyridine
CID 81235542
[2-methyl-4-(3-pyridin-4-ylpropoxy)phenyl]methanamine
CID 81278633
[4-methoxy-2-(2-pyridin-4-ylethoxy)phenyl]methanol
CID 61268316
3-chloro-4-(3-pyridin-4-ylpropoxy)aniline
CID 29006391
5-chloro-2-(3-pyridin-4-ylpropoxy)aniline
CID 29006395

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine?
The IUPAC name of 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine (CID 81235009) is 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine.
What is the SMILES notation for 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine?
The canonical SMILES for 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine is Cc1cc(OCCCc2ccncc2)c(CCl)cn1.
What is the InChIKey of 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine?
The InChIKey is DMIQNXAZVJGJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-12-9-15(14(10-16)11-18-12)19-8-2-3-13-4-6-17-7-5-13/h4-7,9,11H,2-3,8,10H2,1H3.
What are the key properties of 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine?
5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine has a molecular weight of 276.77 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-methyl-4-(3-pyridin-4-ylpropoxy)pyridine is sourced from PubChem (CID 81235009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).