2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine

C18H17ClN2 — CID 115748173

IUPAC2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine
SMILESClc1ccc(CCNCc2cncc3ccccc23)cc1
InChIInChI=1S/C18H17ClN2/c19-17-7-5-14(6-8-17)9-10-20-12-16-13-21-11-15-3-1-2-4-18(15)16/h1-8,11,13,20H,9-10,12H2
InChIKeySOQLTPNAQVTRET-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.22
Rot. Bonds5

About 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine

2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine (PubChem CID 115748173) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine
PubChem CID115748173
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine
SMILESClc1ccc(CCNCc2cncc3ccccc23)cc1
InChIInChI=1S/C18H17ClN2/c19-17-7-5-14(6-8-17)9-10-20-12-16-13-21-11-15-3-1-2-4-18(15)16/h1-8,11,13,20H,9-10,12H2
InChIKeySOQLTPNAQVTRET-UHFFFAOYSA-N
XLogP4.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 103823450
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
2-(1H-imidazol-5-yl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 104503928
4-[(isoquinolin-4-ylmethylamino)methyl]phenol
CID 115748371
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
2,6-dichloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503929
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161
N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115748229
N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
CID 103992913
2-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 2063744

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine (CID 115748173) is 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine is Clc1ccc(CCNCc2cncc3ccccc23)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine?
The InChIKey is SOQLTPNAQVTRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c19-17-7-5-14(6-8-17)9-10-20-12-16-13-21-11-15-3-1-2-4-18(15)16/h1-8,11,13,20H,9-10,12H2.
What are the key properties of 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine?
2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine has a molecular weight of 296.80 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine is sourced from PubChem (CID 115748173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).