[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine

C15H17N3 — CID 114412498

IUPAC[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine
SMILESNCc1cc2ccccc2c(N2CC=CCC2)n1
InChIInChI=1S/C15H17N3/c16-11-13-10-12-6-2-3-7-14(12)15(17-13)18-8-4-1-5-9-18/h1-4,6-7,10H,5,8-9,11,16H2
InChIKeyRBUIOOZXBNTZNM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.46
Rot. Bonds2

About [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine

[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine (PubChem CID 114412498) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine
PubChem CID114412498
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine
SMILESNCc1cc2ccccc2c(N2CC=CCC2)n1
InChIInChI=1S/C15H17N3/c16-11-13-10-12-6-2-3-7-14(12)15(17-13)18-8-4-1-5-9-18/h1-4,6-7,10H,5,8-9,11,16H2
InChIKeyRBUIOOZXBNTZNM-UHFFFAOYSA-N
XLogP2.46
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine?
The IUPAC name of [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine (CID 114412498) is [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine.
What is the SMILES notation for [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine?
The canonical SMILES for [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine is NCc1cc2ccccc2c(N2CC=CCC2)n1.
What is the InChIKey of [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine?
The InChIKey is RBUIOOZXBNTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c16-11-13-10-12-6-2-3-7-14(12)15(17-13)18-8-4-1-5-9-18/h1-4,6-7,10H,5,8-9,11,16H2.
What are the key properties of [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine?
[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine has a molecular weight of 239.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-3-yl]methanamine is sourced from PubChem (CID 114412498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).