N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine

C15H13BrN2S — CID 102832061

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine
SMILESCc1sc(CNc2cccc3cnccc23)cc1Br
InChIInChI=1S/C15H13BrN2S/c1-10-14(16)7-12(19-10)9-18-15-4-2-3-11-8-17-6-5-13(11)15/h2-8,18H,9H2,1H3
InChIKeyAXDOHVAGADVAKI-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.98
Rot. Bonds3

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine (PubChem CID 102832061) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine
PubChem CID102832061
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine
SMILESCc1sc(CNc2cccc3cnccc23)cc1Br
InChIInChI=1S/C15H13BrN2S/c1-10-14(16)7-12(19-10)9-18-15-4-2-3-11-8-17-6-5-13(11)15/h2-8,18H,9H2,1H3
InChIKeyAXDOHVAGADVAKI-UHFFFAOYSA-N
XLogP4.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methyl-1,3-thiazol-5-yl)methyl]isoquinolin-5-amine
CID 54868726
N-[(2-bromophenyl)methyl]isoquinolin-5-amine
CID 43229357
N-[(4-chlorothiophen-2-yl)methyl]isoquinolin-5-amine
CID 79419365
N-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-5-amine
CID 43229368
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-1-amine
CID 102830047
N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
CID 43681278
N-(pyridin-3-ylmethyl)isoquinolin-5-amine
CID 43681304
5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
CID 65246228
N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 43681310
1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol
CID 102835062
N-[(4-propan-2-ylphenyl)methyl]isoquinolin-5-amine
CID 43229360
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]isoquinolin-5-amine
CID 142430528

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine (CID 102832061) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine is Cc1sc(CNc2cccc3cnccc23)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine?
The InChIKey is AXDOHVAGADVAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-10-14(16)7-12(19-10)9-18-15-4-2-3-11-8-17-6-5-13(11)15/h2-8,18H,9H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine has a molecular weight of 333.25 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]isoquinolin-5-amine is sourced from PubChem (CID 102832061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).