N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine

C18H17IN2 — CID 115853165

IUPACN-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine
SMILESCCNC(c1cccc(I)c1)c1cccc2cnccc12
InChIInChI=1S/C18H17IN2/c1-2-21-18(13-5-3-7-15(19)11-13)17-8-4-6-14-12-20-10-9-16(14)17/h3-12,18,21H,2H2,1H3
InChIKeyPVTNAOTVCUYIMK-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.54
Rot. Bonds4

About N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine

N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine (PubChem CID 115853165) has the molecular formula C18H17IN2 and a molecular weight of 388.25 g/mol. Its IUPAC name is N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine
PubChem CID115853165
Molecular FormulaC18H17IN2
Molecular Weight388.25 g/mol
Exact Mass388.04
IUPAC NameN-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine
SMILESCCNC(c1cccc(I)c1)c1cccc2cnccc12
InChIInChI=1S/C18H17IN2/c1-2-21-18(13-5-3-7-15(19)11-13)17-8-4-6-14-12-20-10-9-16(14)17/h3-12,18,21H,2H2,1H3
InChIKeyPVTNAOTVCUYIMK-UHFFFAOYSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[isoquinolin-5-yl(pyridazin-4-yl)methyl]ethanamine
CID 105143467
N-[isoquinolin-5-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62814161
N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine
CID 115853076
N-[(2,3-dichlorophenyl)-(3-iodophenyl)methyl]ethanamine
CID 115851391
N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine
CID 102803545
N-[(4-bromophenyl)-isoquinolin-8-ylmethyl]ethanamine
CID 103136162
N-[isoquinolin-5-yl-(1-methylcyclohexyl)methyl]ethanamine
CID 106830050
N-[(3-iodophenyl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 115854960
N-ethyl-1-isoquinolin-5-yl-2-propan-2-yloxyethanamine
CID 105143581
N-[(3-iodophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 43489185
N-[(2,2-dimethylcyclopropyl)-isoquinolin-5-ylmethyl]ethanamine
CID 107004399
N-[(3-fluoro-4-pyridinyl)-(3-propylphenyl)methyl]ethanamine
CID 116544959

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine?
The IUPAC name of N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine (CID 115853165) is N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine.
What is the SMILES notation for N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine?
The canonical SMILES for N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine is CCNC(c1cccc(I)c1)c1cccc2cnccc12.
What is the InChIKey of N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine?
The InChIKey is PVTNAOTVCUYIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2/c1-2-21-18(13-5-3-7-15(19)11-13)17-8-4-6-14-12-20-10-9-16(14)17/h3-12,18,21H,2H2,1H3.
What are the key properties of N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine?
N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine has a molecular weight of 388.25 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine is sourced from PubChem (CID 115853165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).