4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide

C17H19N3 — CID 81278399

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C17H19N3/c1-12-10-15(6-7-16(12)17(18)19)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10H,8-9,11H2,1H3,(H3,18,19)
InChIKeyMAXKLIHXEAOFRA-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.84
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide (PubChem CID 81278399) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide
PubChem CID81278399
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C17H19N3/c1-12-10-15(6-7-16(12)17(18)19)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10H,8-9,11H2,1H3,(H3,18,19)
InChIKeyMAXKLIHXEAOFRA-UHFFFAOYSA-N
XLogP2.84
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide
CID 81268554
4-(azocan-1-yl)-2-methylbenzenecarboximidamide
CID 81279161
2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide
CID 81268399
2-methyl-4-thiomorpholin-4-ylbenzenecarboximidamide
CID 81278736
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
4-(4-ethylpiperidin-1-yl)-2-methylbenzenecarboximidamide
CID 81279437
2-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
CID 81279590
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
CID 115367814
2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 81278860
2-methyl-4-(2-methylmorpholin-4-yl)benzenecarboximidamide
CID 81279659
2-methyl-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarboximidamide
CID 114593511
2-methyl-4-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81279467

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide (CID 81278399) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCc3ccccc3C2)cc1C.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide?
The InChIKey is MAXKLIHXEAOFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-12-10-15(6-7-16(12)17(18)19)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10H,8-9,11H2,1H3,(H3,18,19).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide has a molecular weight of 265.36 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide is sourced from PubChem (CID 81278399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).