2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline

C17H19BrN2 — CID 62574618

IUPAC2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
SMILESBrc1ccccc1NCCN1CCc2ccccc2C1
InChIInChI=1S/C17H19BrN2/c18-16-7-3-4-8-17(16)19-10-12-20-11-9-14-5-1-2-6-15(14)13-20/h1-8,19H,9-13H2
InChIKeyFIYAUIHEVZFPDY-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.92
Rot. Bonds4

About 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline

2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline (PubChem CID 62574618) has the molecular formula C17H19BrN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
PubChem CID62574618
Molecular FormulaC17H19BrN2
Molecular Weight331.26 g/mol
Exact Mass330.07
IUPAC Name2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
SMILESBrc1ccccc1NCCN1CCc2ccccc2C1
InChIInChI=1S/C17H19BrN2/c18-16-7-3-4-8-17(16)19-10-12-20-11-9-14-5-1-2-6-15(14)13-20/h1-8,19H,9-13H2
InChIKeyFIYAUIHEVZFPDY-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline
CID 62560115
N-[2-(azocan-1-yl)ethyl]-2-bromoaniline
CID 55194723
N-(2-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024617
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline
CID 114540351
2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline
CID 63620691
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-bromo-N-[2-(2-methylmorpholin-4-yl)ethyl]aniline
CID 62573893
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline
CID 63167626
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline (CID 62574618) is 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline is Brc1ccccc1NCCN1CCc2ccccc2C1.
What is the InChIKey of 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline?
The InChIKey is FIYAUIHEVZFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2/c18-16-7-3-4-8-17(16)19-10-12-20-11-9-14-5-1-2-6-15(14)13-20/h1-8,19H,9-13H2.
What are the key properties of 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline?
2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline has a molecular weight of 331.26 g/mol, XLogP of 3.92, 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-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline is sourced from PubChem (CID 62574618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).