5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine

C36H44Br2N6 — CID 157455387

IUPAC5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine
SMILESNc1cc(Br)c2c(c1N)CN(CCCc1ccccc1)CC2.Nc1cc(Br)c2c(c1N)CN(CCCc1ccccc1)CC2
InChIInChI=1S/2C18H22BrN3/c2*19-16-11-17(20)18(21)15-12-22(10-8-14(15)16)9-4-7-13-5-2-1-3-6-13/h2*1-3,5-6,11H,4,7-10,12,20-21H2
InChIKeyBTHGIHPYTKUXME-UHFFFAOYSA-N
MW720.60 g/mol
LogP7.21
Rot. Bonds8

About 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine

5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine (PubChem CID 157455387) has the molecular formula C36H44Br2N6 and a molecular weight of 720.60 g/mol. Its IUPAC name is 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine.

Molecular Properties

Compound Name5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine
PubChem CID157455387
Molecular FormulaC36H44Br2N6
Molecular Weight720.60 g/mol
Exact Mass718.20
IUPAC Name5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine
SMILESNc1cc(Br)c2c(c1N)CN(CCCc1ccccc1)CC2.Nc1cc(Br)c2c(c1N)CN(CCCc1ccccc1)CC2
InChIInChI=1S/2C18H22BrN3/c2*19-16-11-17(20)18(21)15-12-22(10-8-14(15)16)9-4-7-13-5-2-1-3-6-13/h2*1-3,5-6,11H,4,7-10,12,20-21H2
InChIKeyBTHGIHPYTKUXME-UHFFFAOYSA-N
XLogP7.21
TPSA110.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.60
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 21253062
8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine
CID 21253052
2-(3-phenylpropyl)-1,3-dihydroisoindol-4-amine
CID 43370258
ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline
CID 143140384
5-(3-phenylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 52551128
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721177
7-bromo-2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 24757234
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721045
1-(3-phenylpropyl)azepan-3-imine
CID 57199105
2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
CID 155549427
1-(4-phenylbutyl)piperidin-3-one
CID 114333663

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The IUPAC name of 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine (CID 157455387) is 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine.
What is the SMILES notation for 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The canonical SMILES for 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine is Nc1cc(Br)c2c(c1N)CN(CCCc1ccccc1)CC2.Nc1cc(Br)c2c(c1N)CN(CCCc1ccccc1)CC2.
What is the InChIKey of 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The InChIKey is BTHGIHPYTKUXME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22BrN3/c2*19-16-11-17(20)18(21)15-12-22(10-8-14(15)16)9-4-7-13-5-2-1-3-6-13/h2*1-3,5-6,11H,4,7-10,12,20-21H2.
What are the key properties of 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine?
5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine has a molecular weight of 720.60 g/mol, XLogP of 7.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine is sourced from PubChem (CID 157455387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).