4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride

C11H16Cl3NO — CID 18404155

IUPAC4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride
SMILESCc1c(OCCCCCl)ccnc1CCl.Cl
InChIInChI=1S/C11H15Cl2NO.ClH/c1-9-10(8-13)14-6-4-11(9)15-7-3-2-5-12;/h4,6H,2-3,5,7-8H2,1H3;1H
InChIKeyIWZWKXZLZWEILS-UHFFFAOYSA-N
MW284.61 g/mol
LogP3.95
Rot. Bonds6

About 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride

4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride (PubChem CID 18404155) has the molecular formula C11H16Cl3NO and a molecular weight of 284.61 g/mol. Its IUPAC name is 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride
PubChem CID18404155
Molecular FormulaC11H16Cl3NO
Molecular Weight284.61 g/mol
Exact Mass283.03
IUPAC Name4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride
SMILESCc1c(OCCCCCl)ccnc1CCl.Cl
InChIInChI=1S/C11H15Cl2NO.ClH/c1-9-10(8-13)14-6-4-11(9)15-7-3-2-5-12;/h4,6H,2-3,5,7-8H2,1H3;1H
InChIKeyIWZWKXZLZWEILS-UHFFFAOYSA-N
XLogP3.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.61
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(chloromethyl)-4-(3-chloropropoxy)-3-methylpyridine
CID 22460786
2-(chloromethyl)-3-methyl-4-propoxypyridine;hydrochloride
CID 21296003
4-(3-chloropropoxy)-2,3-dimethylpyridine
CID 173285585
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
2-chloro-4-(3-methoxypropoxy)-3-methylpyridine
CID 141469218
3-(6-chlorohexoxy)-2-ethyl-6-methylpyridine
CID 103174559
N-[[4-(2-chloroethoxy)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine
CID 18404158
1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene
CID 134282689
3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol
CID 141001597
[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanol
CID 11229760
4-methoxy-3-methyl-2-propylpyridine
CID 89037214
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride?
The IUPAC name of 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride (CID 18404155) is 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride.
What is the SMILES notation for 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride?
The canonical SMILES for 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride is Cc1c(OCCCCCl)ccnc1CCl.Cl.
What is the InChIKey of 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride?
The InChIKey is IWZWKXZLZWEILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO.ClH/c1-9-10(8-13)14-6-4-11(9)15-7-3-2-5-12;/h4,6H,2-3,5,7-8H2,1H3;1H.
What are the key properties of 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride?
4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride has a molecular weight of 284.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutoxy)-2-(chloromethyl)-3-methylpyridine;hydrochloride is sourced from PubChem (CID 18404155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).