3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol

C13H26ClNO — CID 62468711

IUPAC3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1CCCCCCCl
InChIInChI=1S/C13H26ClNO/c14-9-3-1-2-4-10-15-11-5-7-13(15)8-6-12-16/h13,16H,1-12H2
InChIKeyZPCHSWLXHPBDLL-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.02
Rot. Bonds9

About 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol

3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol (PubChem CID 62468711) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol
PubChem CID62468711
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1CCCCCCCl
InChIInChI=1S/C13H26ClNO/c14-9-3-1-2-4-10-15-11-5-7-13(15)8-6-12-16/h13,16H,1-12H2
InChIKeyZPCHSWLXHPBDLL-UHFFFAOYSA-N
XLogP3.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.02
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol (CID 62468711) is 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol is OCCCC1CCCN1CCCCCCCl.
What is the InChIKey of 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol?
The InChIKey is ZPCHSWLXHPBDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c14-9-3-1-2-4-10-15-11-5-7-13(15)8-6-12-16/h13,16H,1-12H2.
What are the key properties of 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol?
3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol has a molecular weight of 247.81 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chlorohexyl)pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 62468711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).