2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole

C15H22BrN — CID 65015648

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole
SMILESCC(C)(C)C(CBr)CN1Cc2ccccc2C1
InChIInChI=1S/C15H22BrN/c1-15(2,3)14(8-16)11-17-9-12-6-4-5-7-13(12)10-17/h4-7,14H,8-11H2,1-3H3
InChIKeyDIDITVBMNZNCAQ-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.06
Rot. Bonds3

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole

2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole (PubChem CID 65015648) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole
PubChem CID65015648
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole
SMILESCC(C)(C)C(CBr)CN1Cc2ccccc2C1
InChIInChI=1S/C15H22BrN/c1-15(2,3)14(8-16)11-17-9-12-6-4-5-7-13(12)10-17/h4-7,14H,8-11H2,1-3H3
InChIKeyDIDITVBMNZNCAQ-UHFFFAOYSA-N
XLogP4.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole (CID 65015648) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole is CC(C)(C)C(CBr)CN1Cc2ccccc2C1.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole?
The InChIKey is DIDITVBMNZNCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-15(2,3)14(8-16)11-17-9-12-6-4-5-7-13(12)10-17/h4-7,14H,8-11H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole?
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole has a molecular weight of 296.25 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole is sourced from PubChem (CID 65015648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).