N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine

C17H15IN2O — CID 22631323

IUPACN-benzyl-6-iodo-7-methoxyisoquinolin-1-amine
SMILESCOc1cc2c(NCc3ccccc3)nccc2cc1I
InChIInChI=1S/C17H15IN2O/c1-21-16-10-14-13(9-15(16)18)7-8-19-17(14)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyGZGBLHUTKVXYFU-UHFFFAOYSA-N
MW390.22 g/mol
LogP4.46
Rot. Bonds4

About N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine

N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine (PubChem CID 22631323) has the molecular formula C17H15IN2O and a molecular weight of 390.22 g/mol. Its IUPAC name is N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-benzyl-6-iodo-7-methoxyisoquinolin-1-amine
PubChem CID22631323
Molecular FormulaC17H15IN2O
Molecular Weight390.22 g/mol
Exact Mass390.02
IUPAC NameN-benzyl-6-iodo-7-methoxyisoquinolin-1-amine
SMILESCOc1cc2c(NCc3ccccc3)nccc2cc1I
InChIInChI=1S/C17H15IN2O/c1-21-16-10-14-13(9-15(16)18)7-8-19-17(14)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyGZGBLHUTKVXYFU-UHFFFAOYSA-N
XLogP4.46
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-6,7,8-trimethoxyquinazolin-4-amine
CID 18796773
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
7-methoxy-N-(pyridin-4-ylmethyl)isoquinolin-1-amine
CID 106537423
2-chloro-7-iodo-6-methoxy-N-(pyridin-4-ylmethyl)quinazolin-4-amine
CID 162761816
1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624
4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol
CID 106539932
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine
CID 106537400
N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106543113
1-[(6,7-dimethoxyisoquinolin-1-yl)amino]butan-2-ol
CID 106539720
N-benzyl-5-methoxy-2-methylpyridin-4-amine
CID 106660226

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine (CID 22631323) is N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine is COc1cc2c(NCc3ccccc3)nccc2cc1I.
What is the InChIKey of N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine?
The InChIKey is GZGBLHUTKVXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O/c1-21-16-10-14-13(9-15(16)18)7-8-19-17(14)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine?
N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine has a molecular weight of 390.22 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 22631323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).