8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine

C17H18BrN3O2 — CID 21253062

IUPAC8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1c([N+](=O)[O-])cc(Br)c2c1CCN(CCc1ccccc1)C2
InChIInChI=1S/C17H18BrN3O2/c18-15-10-16(21(22)23)17(19)13-7-9-20(11-14(13)15)8-6-12-4-2-1-3-5-12/h1-5,10H,6-9,11,19H2
InChIKeyFGJAWKJLCQGABB-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.54
Rot. Bonds4

About 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine

8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 21253062) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID21253062
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1c([N+](=O)[O-])cc(Br)c2c1CCN(CCc1ccccc1)C2
InChIInChI=1S/C17H18BrN3O2/c18-15-10-16(21(22)23)17(19)13-7-9-20(11-14(13)15)8-6-12-4-2-1-3-5-12/h1-5,10H,6-9,11,19H2
InChIKeyFGJAWKJLCQGABB-UHFFFAOYSA-N
XLogP3.54
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine
CID 157455387
1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one
CID 19045339
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
1-[2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
CID 65354678
actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
CID 158073090
7-(2-phenylethyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-3-amine
CID 54919088
1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine
CID 57042937
[2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone
CID 18351235
4-methylidene-1-(2-phenylethyl)piperidine
CID 58902713
8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine
CID 21253052
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
CID 141405014
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
CID 20646964

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 21253062) is 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine is Nc1c([N+](=O)[O-])cc(Br)c2c1CCN(CCc1ccccc1)C2.
What is the InChIKey of 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is FGJAWKJLCQGABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-15-10-16(21(22)23)17(19)13-7-9-20(11-14(13)15)8-6-12-4-2-1-3-5-12/h1-5,10H,6-9,11,19H2.
What are the key properties of 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 376.25 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 21253062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).