2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine

C16H17BrN2 — CID 117006165

IUPAC2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine
SMILESCNc1cccc2c1CN(c1ccc(C)cc1Br)C2
InChIInChI=1S/C16H17BrN2/c1-11-6-7-16(14(17)8-11)19-9-12-4-3-5-15(18-2)13(12)10-19/h3-8,18H,9-10H2,1-2H3
InChIKeyPQVPDFDVGOTJLH-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.32
Rot. Bonds2

About 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine

2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine (PubChem CID 117006165) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine
PubChem CID117006165
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine
SMILESCNc1cccc2c1CN(c1ccc(C)cc1Br)C2
InChIInChI=1S/C16H17BrN2/c1-11-6-7-16(14(17)8-11)19-9-12-4-3-5-15(18-2)13(12)10-19/h3-8,18H,9-10H2,1-2H3
InChIKeyPQVPDFDVGOTJLH-UHFFFAOYSA-N
XLogP4.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine (CID 117006165) is 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine is CNc1cccc2c1CN(c1ccc(C)cc1Br)C2.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine?
The InChIKey is PQVPDFDVGOTJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c1-11-6-7-16(14(17)8-11)19-9-12-4-3-5-15(18-2)13(12)10-19/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine?
2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine has a molecular weight of 317.23 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 117006165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).