N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine

C17H17BrN2O — CID 103136300

IUPACN-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)o1)c1cccc2ccncc12
InChIInChI=1S/C17H17BrN2O/c1-2-9-20-17(15-6-7-16(18)21-15)13-5-3-4-12-8-10-19-11-14(12)13/h3-8,10-11,17,20H,2,9H2,1H3
InChIKeyKOHOTZOJBDPJJB-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.68
Rot. Bonds5

About N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine

N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine (PubChem CID 103136300) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine
PubChem CID103136300
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)o1)c1cccc2ccncc12
InChIInChI=1S/C17H17BrN2O/c1-2-9-20-17(15-6-7-16(18)21-15)13-5-3-4-12-8-10-19-11-14(12)13/h3-8,10-11,17,20H,2,9H2,1H3
InChIKeyKOHOTZOJBDPJJB-UHFFFAOYSA-N
XLogP4.68
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromofuran-2-yl)-isoquinolin-5-ylmethyl]propan-1-amine
CID 115852979
N-[isoquinolin-8-yl-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 103137787
N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 103137707
1-isoquinolin-8-yl-2-methyl-N-propylpropan-1-amine
CID 103135847
N-[isoquinolin-8-yl-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 103137746
4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine
CID 103136036
N-[(4-bromophenyl)-isoquinolin-8-ylmethyl]ethanamine
CID 103136162
N-[(5-bromofuran-2-yl)-quinolin-3-ylmethyl]propan-1-amine
CID 115797770
1-isoquinolin-8-yl-2-methoxy-N-propylbutan-1-amine
CID 103143789
N-[isoquinolin-5-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62814161
1-isoquinolin-8-yl-2-methoxy-N-propylpentan-1-amine
CID 103143800
3-isoquinolin-8-yl-N-propylbutan-1-amine
CID 103132486

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine?
The IUPAC name of N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine (CID 103136300) is N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine?
The canonical SMILES for N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine is CCCNC(c1ccc(Br)o1)c1cccc2ccncc12.
What is the InChIKey of N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine?
The InChIKey is KOHOTZOJBDPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-2-9-20-17(15-6-7-16(18)21-15)13-5-3-4-12-8-10-19-11-14(12)13/h3-8,10-11,17,20H,2,9H2,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine?
N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine has a molecular weight of 345.24 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)-isoquinolin-8-ylmethyl]propan-1-amine is sourced from PubChem (CID 103136300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).