2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole

C15H19ClN2O — CID 112748225

IUPAC2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole
SMILESCC(Cl)CC1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C15H19ClN2O/c1-11(16)10-12-6-4-5-9-18(12)15-17-13-7-2-3-8-14(13)19-15/h2-3,7-8,11-12H,4-6,9-10H2,1H3
InChIKeyITUVDONFNKACKT-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.20
Rot. Bonds3

About 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole

2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole (PubChem CID 112748225) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole
PubChem CID112748225
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole
SMILESCC(Cl)CC1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C15H19ClN2O/c1-11(16)10-12-6-4-5-9-18(12)15-17-13-7-2-3-8-14(13)19-15/h2-3,7-8,11-12H,4-6,9-10H2,1H3
InChIKeyITUVDONFNKACKT-UHFFFAOYSA-N
XLogP4.20
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole (CID 112748225) is 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole is CC(Cl)CC1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is ITUVDONFNKACKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-11(16)10-12-6-4-5-9-18(12)15-17-13-7-2-3-8-14(13)19-15/h2-3,7-8,11-12H,4-6,9-10H2,1H3.
What are the key properties of 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole?
2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 278.78 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 112748225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).