N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine

C15H13BrN2S — CID 115748401

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine
SMILESBrc1ccsc1CNCc1cncc2ccccc12
InChIInChI=1S/C15H13BrN2S/c16-14-5-6-19-15(14)10-18-9-12-8-17-7-11-3-1-2-4-13(11)12/h1-8,18H,9-10H2
InChIKeyBRIYXNSFHGXNGI-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.35
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine

N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine (PubChem CID 115748401) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine
PubChem CID115748401
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine
SMILESBrc1ccsc1CNCc1cncc2ccccc12
InChIInChI=1S/C15H13BrN2S/c16-14-5-6-19-15(14)10-18-9-12-8-17-7-11-3-1-2-4-13(11)12/h1-8,18H,9-10H2
InChIKeyBRIYXNSFHGXNGI-UHFFFAOYSA-N
XLogP4.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isoquinolin-4-yl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 112702922
4-[(isoquinolin-4-ylmethylamino)methyl]phenol
CID 115748371
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158
1-(4-ethylphenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 103823450
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chloro-2-fluorophenyl)methanamine
CID 115695957
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
1-isoquinolin-4-yl-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103823588
N-(isoquinolin-4-ylmethyl)-2-phenylpropan-1-amine
CID 115748187
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477
3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
CID 104587163
2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748173
1-(3-bromothiophen-2-yl)-3-naphthalen-1-ylpropan-2-one
CID 105092784

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine (CID 115748401) is N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine is Brc1ccsc1CNCc1cncc2ccccc12.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine?
The InChIKey is BRIYXNSFHGXNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-14-5-6-19-15(14)10-18-9-12-8-17-7-11-3-1-2-4-13(11)12/h1-8,18H,9-10H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine?
N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine has a molecular weight of 333.25 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1-isoquinolin-4-ylmethanamine is sourced from PubChem (CID 115748401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).