2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline

C16H17BrN2 — CID 62560115

IUPAC2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline
SMILESBrc1ccccc1NCCN1Cc2ccccc2C1
InChIInChI=1S/C16H17BrN2/c17-15-7-3-4-8-16(15)18-9-10-19-11-13-5-1-2-6-14(13)12-19/h1-8,18H,9-12H2
InChIKeyAVKJTTJTVLIMPA-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.88
Rot. Bonds4

About 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline

2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline (PubChem CID 62560115) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline
PubChem CID62560115
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline
SMILESBrc1ccccc1NCCN1Cc2ccccc2C1
InChIInChI=1S/C16H17BrN2/c17-15-7-3-4-8-16(15)18-9-10-19-11-13-5-1-2-6-14(13)12-19/h1-8,18H,9-12H2
InChIKeyAVKJTTJTVLIMPA-UHFFFAOYSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline (CID 62560115) is 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline is Brc1ccccc1NCCN1Cc2ccccc2C1.
What is the InChIKey of 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline?
The InChIKey is AVKJTTJTVLIMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c17-15-7-3-4-8-16(15)18-9-10-19-11-13-5-1-2-6-14(13)12-19/h1-8,18H,9-12H2.
What are the key properties of 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline?
2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline has a molecular weight of 317.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline is sourced from PubChem (CID 62560115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).