2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine

C22H29BrN2 — CID 20628332

IUPAC2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1Cc2ccccc2C1Cc1cc(Br)ccc1C
InChIInChI=1S/C22H29BrN2/c1-4-24(5-2)12-13-25-16-18-8-6-7-9-21(18)22(25)15-19-14-20(23)11-10-17(19)3/h6-11,14,22H,4-5,12-13,15-16H2,1-3H3
InChIKeyPWLTXCOCZRJGLP-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.20
Rot. Bonds7

About 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine

2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine (PubChem CID 20628332) has the molecular formula C22H29BrN2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
PubChem CID20628332
Molecular FormulaC22H29BrN2
Molecular Weight401.39 g/mol
Exact Mass400.15
IUPAC Name2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1Cc2ccccc2C1Cc1cc(Br)ccc1C
InChIInChI=1S/C22H29BrN2/c1-4-24(5-2)12-13-25-16-18-8-6-7-9-21(18)22(25)15-19-14-20(23)11-10-17(19)3/h6-11,14,22H,4-5,12-13,15-16H2,1-3H3
InChIKeyPWLTXCOCZRJGLP-UHFFFAOYSA-N
XLogP5.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine (CID 20628332) is 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine is CCN(CC)CCN1Cc2ccccc2C1Cc1cc(Br)ccc1C.
What is the InChIKey of 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine?
The InChIKey is PWLTXCOCZRJGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2/c1-4-24(5-2)12-13-25-16-18-8-6-7-9-21(18)22(25)15-19-14-20(23)11-10-17(19)3/h6-11,14,22H,4-5,12-13,15-16H2,1-3H3.
What are the key properties of 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine?
2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine has a molecular weight of 401.39 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine is sourced from PubChem (CID 20628332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).