N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine

C17H16ClN3 — CID 105147392

IUPACN-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine
SMILESCCNC(c1ccncc1Cl)c1cncc2ccccc12
InChIInChI=1S/C17H16ClN3/c1-2-21-17(14-7-8-19-11-16(14)18)15-10-20-9-12-5-3-4-6-13(12)15/h3-11,17,21H,2H2,1H3
InChIKeyXJMCPJBSWWGMGB-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.98
Rot. Bonds4

About N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine

N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine (PubChem CID 105147392) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine
PubChem CID105147392
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC NameN-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine
SMILESCCNC(c1ccncc1Cl)c1cncc2ccccc12
InChIInChI=1S/C17H16ClN3/c1-2-21-17(14-7-8-19-11-16(14)18)15-10-20-9-12-5-3-4-6-13(12)15/h3-11,17,21H,2H2,1H3
InChIKeyXJMCPJBSWWGMGB-UHFFFAOYSA-N
XLogP3.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
CID 63941143
N-[isoquinolin-4-yl-(2-methylphenyl)methyl]ethanamine
CID 63939788
N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 115530931
N-[(3-chloro-4-pyridinyl)-(2-methylphenyl)methyl]propan-1-amine
CID 105094789
1-isoquinolin-4-yl-N-methyl-1-pyridin-4-ylmethanamine
CID 63938040
N-[(4-tert-butylphenyl)-(3-chloro-4-pyridinyl)methyl]ethanamine
CID 105140466
1-(3-chloro-2-pyridinyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 103444277
N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine
CID 115856168
N-[(2,4-dichlorophenyl)-(4-methyl-3-pyridinyl)methyl]ethanamine
CID 105006477
N-[(4-chloro-2-fluorophenyl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105173716
N-ethyl-1-isoquinolin-4-yl-3-methylbutan-1-amine
CID 63939203
N-[(3-chloro-4-pyridinyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141874

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine (CID 105147392) is N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine is CCNC(c1ccncc1Cl)c1cncc2ccccc12.
What is the InChIKey of N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine?
The InChIKey is XJMCPJBSWWGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-2-21-17(14-7-8-19-11-16(14)18)15-10-20-9-12-5-3-4-6-13(12)15/h3-11,17,21H,2H2,1H3.
What are the key properties of N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine?
N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine has a molecular weight of 297.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine is sourced from PubChem (CID 105147392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).