2-benzyl-1H-isoquinolin-3-amine bromide

C16H16BrN2- — CID 21177597

IUPAC2-benzyl-1H-isoquinolin-3-amine bromide
SMILESNC1=Cc2ccccc2CN1Cc1ccccc1.[Br-]
InChIInChI=1S/C16H16N2.BrH/c17-16-10-14-8-4-5-9-15(14)12-18(16)11-13-6-2-1-3-7-13;/h1-10H,11-12,17H2;1H/p-1
InChIKeySVNDLOISMFLOIS-UHFFFAOYSA-M
MW316.22 g/mol
LogP-0.04
Rot. Bonds2

About 2-benzyl-1H-isoquinolin-3-amine bromide

2-benzyl-1H-isoquinolin-3-amine bromide (PubChem CID 21177597) has the molecular formula C16H16BrN2- and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-benzyl-1H-isoquinolin-3-amine bromide.

Molecular Properties

Compound Name2-benzyl-1H-isoquinolin-3-amine bromide
PubChem CID21177597
Molecular FormulaC16H16BrN2-
Molecular Weight316.22 g/mol
Exact Mass315.05
IUPAC Name2-benzyl-1H-isoquinolin-3-amine bromide
SMILESNC1=Cc2ccccc2CN1Cc1ccccc1.[Br-]
InChIInChI=1S/C16H16N2.BrH/c17-16-10-14-8-4-5-9-15(14)12-18(16)11-13-6-2-1-3-7-13;/h1-10H,11-12,17H2;1H/p-1
InChIKeySVNDLOISMFLOIS-UHFFFAOYSA-M
XLogP-0.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-benzyl-6-methyl-4H-quinazolin-2-amine;hydrochloride
CID 121005341
2-ethyl-3-propan-2-yl-1H-isoquinoline
CID 71152014
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1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine
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1-benzyl-2,4-dihydropyrido[2,3-d][1,3]oxazine
CID 141108565
1-benzyl-2,3,4,4a-tetrahydrochromeno[3,2-b]pyridine
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methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate
CID 14939847
1-benzyl-3,4-dichloro-2H-pyrrol-5-one
CID 22345347

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1H-isoquinolin-3-amine bromide?
The IUPAC name of 2-benzyl-1H-isoquinolin-3-amine bromide (CID 21177597) is 2-benzyl-1H-isoquinolin-3-amine bromide.
What is the SMILES notation for 2-benzyl-1H-isoquinolin-3-amine bromide?
The canonical SMILES for 2-benzyl-1H-isoquinolin-3-amine bromide is NC1=Cc2ccccc2CN1Cc1ccccc1.[Br-].
What is the InChIKey of 2-benzyl-1H-isoquinolin-3-amine bromide?
The InChIKey is SVNDLOISMFLOIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2.BrH/c17-16-10-14-8-4-5-9-15(14)12-18(16)11-13-6-2-1-3-7-13;/h1-10H,11-12,17H2;1H/p-1.
What are the key properties of 2-benzyl-1H-isoquinolin-3-amine bromide?
2-benzyl-1H-isoquinolin-3-amine bromide has a molecular weight of 316.22 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1H-isoquinolin-3-amine bromide is sourced from PubChem (CID 21177597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).