2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine

C15H23ClN2O — CID 59536624

IUPAC2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
SMILESCc1cc(Cl)ncc1OC(CC(C)C)[C@H]1CCNC1
InChIInChI=1S/C15H23ClN2O/c1-10(2)6-13(12-4-5-17-8-12)19-14-9-18-15(16)7-11(14)3/h7,9-10,12-13,17H,4-6,8H2,1-3H3/t12-,13?/m0/s1
InChIKeyHKQJNJXCLRFZLP-UEWDXFNNSA-N
MW282.81 g/mol
LogP3.45
Rot. Bonds5

About 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine

2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine (PubChem CID 59536624) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine.

Molecular Properties

Compound Name2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
PubChem CID59536624
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
SMILESCc1cc(Cl)ncc1OC(CC(C)C)[C@H]1CCNC1
InChIInChI=1S/C15H23ClN2O/c1-10(2)6-13(12-4-5-17-8-12)19-14-9-18-15(16)7-11(14)3/h7,9-10,12-13,17H,4-6,8H2,1-3H3/t12-,13?/m0/s1
InChIKeyHKQJNJXCLRFZLP-UEWDXFNNSA-N
XLogP3.45
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Ispronicline
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TC-2559
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5-[(2S)-2-aminopropoxy]-2-chloro-3-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
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2-chloro-3-pyridin-3-yl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
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(2R)-1-[(6-chloro-5-methyl-3-pyridinyl)oxy]-N-methylpropan-2-amine
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2-Chloro-5-((R)-1-pyrrolidin-2-ylmethoxy)-pyridine
CID 10512747
2-Chloro-5-((S)-1-pyrrolidin-2-ylmethoxy)-pyridine
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(2S)-1-[(6-chloro-5-methyl-3-pyridinyl)oxy]propan-2-amine
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Suvn-911
CID 53236401

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The IUPAC name of 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine (CID 59536624) is 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine.
What is the SMILES notation for 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The canonical SMILES for 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine is Cc1cc(Cl)ncc1OC(CC(C)C)[C@H]1CCNC1.
What is the InChIKey of 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The InChIKey is HKQJNJXCLRFZLP-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-10(2)6-13(12-4-5-17-8-12)19-14-9-18-15(16)7-11(14)3/h7,9-10,12-13,17H,4-6,8H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine has a molecular weight of 282.81 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine is sourced from PubChem (CID 59536624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).