2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine

C16H18ClNO3 — CID 66460381

IUPAC2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine
SMILESCOc1cc(OC)c(C(Cl)Cc2ccccn2)cc1OC
InChIInChI=1S/C16H18ClNO3/c1-19-14-10-16(21-3)15(20-2)9-12(14)13(17)8-11-6-4-5-7-18-11/h4-7,9-10,13H,8H2,1-3H3
InChIKeyKVDZIGKDAIKWKO-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine

2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine (PubChem CID 66460381) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine.

Molecular Properties

Compound Name2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine
PubChem CID66460381
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine
SMILESCOc1cc(OC)c(C(Cl)Cc2ccccn2)cc1OC
InChIInChI=1S/C16H18ClNO3/c1-19-14-10-16(21-3)15(20-2)9-12(14)13(17)8-11-6-4-5-7-18-11/h4-7,9-10,13H,8H2,1-3H3
InChIKeyKVDZIGKDAIKWKO-UHFFFAOYSA-N
XLogP3.63
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-yl-1-(2,4,5-trimethoxyphenyl)ethanamine
CID 43121506
2-[2-chloro-2-(2-fluoro-6-methoxyphenyl)ethyl]pyridine
CID 66461583
1-(2-methoxyphenyl)-2-pyridin-2-ylethanamine
CID 43118872
2-[2-chloro-2-(2,4-difluoro-5-methylphenyl)ethyl]pyridine
CID 113396606
1-(5-chloro-2-methoxyphenyl)-2-pyridin-2-ylethanamine
CID 43118845
1-(2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-amine
CID 105145160
2-(2-chloro-4-methoxybutyl)pyridine
CID 66461980
2-[2-bromo-2-(3,5-dimethoxyphenyl)ethyl]pyridine
CID 66453744
2-[2-chloro-2-(3-chloro-2-fluorophenyl)ethyl]pyridine
CID 81262929
2-(5-fluoro-2-methoxyphenyl)-3-pyridin-2-ylpropan-1-amine
CID 83974822
1-(2-chloro-6-methoxyphenyl)-2-pyridin-2-ylethanol
CID 113456442
[1-(5-chloro-2-methoxyphenyl)-3-pyridin-2-ylpropan-2-yl]hydrazine
CID 105199913

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine?
The IUPAC name of 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine (CID 66460381) is 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine.
What is the SMILES notation for 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine?
The canonical SMILES for 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine is COc1cc(OC)c(C(Cl)Cc2ccccn2)cc1OC.
What is the InChIKey of 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine?
The InChIKey is KVDZIGKDAIKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-19-14-10-16(21-3)15(20-2)9-12(14)13(17)8-11-6-4-5-7-18-11/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine?
2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine has a molecular weight of 307.78 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine is sourced from PubChem (CID 66460381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).