3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline

C17H15IN2 — CID 115748309

IUPAC3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2cncc3ccccc23)cc1I
InChIInChI=1S/C17H15IN2/c1-12-6-7-15(8-17(12)18)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3
InChIKeyDOQLIGPTOTXDAL-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.76
Rot. Bonds3

About 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline

3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline (PubChem CID 115748309) has the molecular formula C17H15IN2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline.

Molecular Properties

Compound Name3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
PubChem CID115748309
Molecular FormulaC17H15IN2
Molecular Weight374.23 g/mol
Exact Mass374.03
IUPAC Name3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2cncc3ccccc23)cc1I
InChIInChI=1S/C17H15IN2/c1-12-6-7-15(8-17(12)18)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3
InChIKeyDOQLIGPTOTXDAL-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884055
N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline
CID 115748316
4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 115884762
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
6-ethoxy-N-(isoquinolin-4-ylmethyl)pyridin-3-amine
CID 115748980
N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine
CID 103823632
3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43784979
N-(isoquinolin-4-ylmethyl)-1-methylpyrazol-4-amine
CID 112702946
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
1-ethyl-5-(isoquinolin-4-ylmethylamino)pyridin-2-one
CID 104503884
4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol
CID 43716212

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline?
The IUPAC name of 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline (CID 115748309) is 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline.
What is the SMILES notation for 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline?
The canonical SMILES for 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline is Cc1ccc(NCc2cncc3ccccc23)cc1I.
What is the InChIKey of 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline?
The InChIKey is DOQLIGPTOTXDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2/c1-12-6-7-15(8-17(12)18)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3.
What are the key properties of 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline?
3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline has a molecular weight of 374.23 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline is sourced from PubChem (CID 115748309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).