2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine

C15H20BrNO — CID 80668981

IUPAC2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine
SMILESBrCC1CCCN1CC1OCCc2ccccc21
InChIInChI=1S/C15H20BrNO/c16-10-13-5-3-8-17(13)11-15-14-6-2-1-4-12(14)7-9-18-15/h1-2,4,6,13,15H,3,5,7-11H2
InChIKeyMXSDWNWGGDRTBX-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.16
Rot. Bonds3

About 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine

2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine (PubChem CID 80668981) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine
PubChem CID80668981
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine
SMILESBrCC1CCCN1CC1OCCc2ccccc21
InChIInChI=1S/C15H20BrNO/c16-10-13-5-3-8-17(13)11-15-14-6-2-1-4-12(14)7-9-18-15/h1-2,4,6,13,15H,3,5,7-11H2
InChIKeyMXSDWNWGGDRTBX-UHFFFAOYSA-N
XLogP3.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine (CID 80668981) is 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine is BrCC1CCCN1CC1OCCc2ccccc21.
What is the InChIKey of 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine?
The InChIKey is MXSDWNWGGDRTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c16-10-13-5-3-8-17(13)11-15-14-6-2-1-4-12(14)7-9-18-15/h1-2,4,6,13,15H,3,5,7-11H2.
What are the key properties of 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine?
2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine has a molecular weight of 310.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine is sourced from PubChem (CID 80668981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).