N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine

C17H18N2OS — CID 115856366

IUPACN-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1sccc1OC)c1cncc2ccccc12
InChIInChI=1S/C17H18N2OS/c1-3-19-16(17-15(20-2)8-9-21-17)14-11-18-10-12-6-4-5-7-13(12)14/h4-11,16,19H,3H2,1-2H3
InChIKeyRZHHUVUGQCVJBU-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.00
Rot. Bonds5

About N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine

N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine (PubChem CID 115856366) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine
PubChem CID115856366
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1sccc1OC)c1cncc2ccccc12
InChIInChI=1S/C17H18N2OS/c1-3-19-16(17-15(20-2)8-9-21-17)14-11-18-10-12-6-4-5-7-13(12)14/h4-11,16,19H,3H2,1-2H3
InChIKeyRZHHUVUGQCVJBU-UHFFFAOYSA-N
XLogP4.00
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxythiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 105018408
N-[isoquinolin-4-yl-(2-methylphenyl)methyl]ethanamine
CID 63939788
N-[(2,3-dichlorophenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 115851457
N-[(2-methoxy-5-methylphenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 81127182
N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
CID 63941143
N-[(4-fluoro-2-methylphenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 115852574
N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine
CID 115856168
N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine
CID 105147392
N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 115530931
(3-ethylthiophen-2-yl)-isoquinolin-4-ylmethanamine
CID 115856155
N-[isoquinolin-4-yl-(1-methoxycyclopentyl)methyl]ethanamine
CID 104611200
N-[(3-fluorophenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 115792372

Frequently Asked Questions

What is the IUPAC name of N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine (CID 115856366) is N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine is CCNC(c1sccc1OC)c1cncc2ccccc12.
What is the InChIKey of N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine?
The InChIKey is RZHHUVUGQCVJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-3-19-16(17-15(20-2)8-9-21-17)14-11-18-10-12-6-4-5-7-13(12)14/h4-11,16,19H,3H2,1-2H3.
What are the key properties of N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine?
N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine has a molecular weight of 298.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 115856366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).