2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide

C16H16ClN3 — CID 62502771

IUPAC2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N1CCc2ccccc2C1
InChIInChI=1S/C16H16ClN3/c17-13-6-3-7-14(15(13)16(18)19)20-9-8-11-4-1-2-5-12(11)10-20/h1-7H,8-10H2,(H3,18,19)
InChIKeyFSCZRSOYSSFXFK-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.19
Rot. Bonds2

About 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide

2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide (PubChem CID 62502771) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide
PubChem CID62502771
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N1CCc2ccccc2C1
InChIInChI=1S/C16H16ClN3/c17-13-6-3-7-14(15(13)16(18)19)20-9-8-11-4-1-2-5-12(11)10-20/h1-7H,8-10H2,(H3,18,19)
InChIKeyFSCZRSOYSSFXFK-UHFFFAOYSA-N
XLogP3.19
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide (CID 62502771) is 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide is [H]/N=C(\N)c1c(Cl)cccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide?
The InChIKey is FSCZRSOYSSFXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c17-13-6-3-7-14(15(13)16(18)19)20-9-8-11-4-1-2-5-12(11)10-20/h1-7H,8-10H2,(H3,18,19).
What are the key properties of 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide?
2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide has a molecular weight of 285.78 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)benzenecarboximidamide is sourced from PubChem (CID 62502771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).