2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine

C17H21BrN2O — CID 83210655

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCNC1CCCc2cn(Cc3ccc(OC)c(Br)c3)cc21
InChIInChI=1S/C17H21BrN2O/c1-19-16-5-3-4-13-10-20(11-14(13)16)9-12-6-7-17(21-2)15(18)8-12/h6-8,10-11,16,19H,3-5,9H2,1-2H3
InChIKeyPTHPSJBTNJOHAB-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.90
Rot. Bonds4

About 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine

2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83210655) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83210655
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCNC1CCCc2cn(Cc3ccc(OC)c(Br)c3)cc21
InChIInChI=1S/C17H21BrN2O/c1-19-16-5-3-4-13-10-20(11-14(13)16)9-12-6-7-17(21-2)15(18)8-12/h6-8,10-11,16,19H,3-5,9H2,1-2H3
InChIKeyPTHPSJBTNJOHAB-UHFFFAOYSA-N
XLogP3.90
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine (CID 83210655) is 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine is CNC1CCCc2cn(Cc3ccc(OC)c(Br)c3)cc21.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is PTHPSJBTNJOHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-19-16-5-3-4-13-10-20(11-14(13)16)9-12-6-7-17(21-2)15(18)8-12/h6-8,10-11,16,19H,3-5,9H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine?
2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 349.27 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83210655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).