4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine

C15H14ClNO2 — CID 66461171

IUPAC4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine
SMILESCC(c1ccncc1)C(Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14ClNO2/c1-10(11-4-6-17-7-5-11)15(16)12-2-3-13-14(8-12)19-9-18-13/h2-8,10,15H,9H2,1H3
InChIKeyTUARNEXFXIPKTA-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.89
Rot. Bonds3

About 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine

4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine (PubChem CID 66461171) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine
PubChem CID66461171
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine
SMILESCC(c1ccncc1)C(Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14ClNO2/c1-10(11-4-6-17-7-5-11)15(16)12-2-3-13-14(8-12)19-9-18-13/h2-8,10,15H,9H2,1H3
InChIKeyTUARNEXFXIPKTA-UHFFFAOYSA-N
XLogP3.89
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-4-ylpropan-1-ol
CID 66461480
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
4-[1-chloro-1-(5-methylfuran-3-yl)propan-2-yl]pyridine
CID 114823989
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
4-[1-(3-bromo-4-methoxyphenyl)-1-chloropropan-2-yl]pyridine
CID 66459760
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
4-[2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine
CID 66461797

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine (CID 66461171) is 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine is CC(c1ccncc1)C(Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine?
The InChIKey is TUARNEXFXIPKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-10(11-4-6-17-7-5-11)15(16)12-2-3-13-14(8-12)19-9-18-13/h2-8,10,15H,9H2,1H3.
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine?
4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine has a molecular weight of 275.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine is sourced from PubChem (CID 66461171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).