4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide

C17H19N3 — CID 24699878

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H19N3/c18-17(19)15-7-5-13(6-8-15)11-20-10-9-14-3-1-2-4-16(14)12-20/h1-8H,9-12H2,(H3,18,19)
InChIKeyDVNNHUWBYMHHKB-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.53
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide (PubChem CID 24699878) 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-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
PubChem CID24699878
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H19N3/c18-17(19)15-7-5-13(6-8-15)11-20-10-9-14-3-1-2-4-16(14)12-20/h1-8H,9-12H2,(H3,18,19)
InChIKeyDVNNHUWBYMHHKB-UHFFFAOYSA-N
XLogP2.53
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.53
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-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 62133576
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 103496375
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797
4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43586087
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
4-(2,3-dihydroindol-1-yl)benzenecarboximidamide;hydrochloride
CID 47002856
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 61434714

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide (CID 24699878) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide?
The InChIKey is DVNNHUWBYMHHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c18-17(19)15-7-5-13(6-8-15)11-20-10-9-14-3-1-2-4-16(14)12-20/h1-8H,9-12H2,(H3,18,19).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide has a molecular weight of 265.36 g/mol, XLogP of 2.53, 3 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-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 24699878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).