2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

C14H15BrN2O — CID 114522016

IUPAC2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1ccc(Br)o1)CC2
InChIInChI=1S/C14H15BrN2O/c15-14-5-4-11(18-14)8-17-7-6-10-2-1-3-13(16)12(10)9-17/h1-5H,6-9,16H2
InChIKeyHKBSDSQKPRVZSX-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.18
Rot. Bonds2

About 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522016) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522016
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1ccc(Br)o1)CC2
InChIInChI=1S/C14H15BrN2O/c15-14-5-4-11(18-14)8-17-7-6-10-2-1-3-13(16)12(10)9-17/h1-5H,6-9,16H2
InChIKeyHKBSDSQKPRVZSX-UHFFFAOYSA-N
XLogP3.18
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522016) is 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(Cc1ccc(Br)o1)CC2.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is HKBSDSQKPRVZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-14-5-4-11(18-14)8-17-7-6-10-2-1-3-13(16)12(10)9-17/h1-5H,6-9,16H2.
What are the key properties of 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 307.19 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).