4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol

C19H21N3O — CID 90842407

IUPAC4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol
SMILESNc1cccc2c(O)n(CCN3CCc4ccccc4C3)cc12
InChIInChI=1S/C19H21N3O/c20-18-7-3-6-16-17(18)13-22(19(16)23)11-10-21-9-8-14-4-1-2-5-15(14)12-21/h1-7,13,23H,8-12,20H2
InChIKeyHPGWWVDUNSPLHU-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.99
Rot. Bonds3

About 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol

4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol (PubChem CID 90842407) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol.

Molecular Properties

Compound Name4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol
PubChem CID90842407
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol
SMILESNc1cccc2c(O)n(CCN3CCc4ccccc4C3)cc12
InChIInChI=1S/C19H21N3O/c20-18-7-3-6-16-17(18)13-22(19(16)23)11-10-21-9-8-14-4-1-2-5-15(14)12-21/h1-7,13,23H,8-12,20H2
InChIKeyHPGWWVDUNSPLHU-UHFFFAOYSA-N
XLogP2.99
TPSA54.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol?
The IUPAC name of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol (CID 90842407) is 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol.
What is the SMILES notation for 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol?
The canonical SMILES for 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol is Nc1cccc2c(O)n(CCN3CCc4ccccc4C3)cc12.
What is the InChIKey of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol?
The InChIKey is HPGWWVDUNSPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c20-18-7-3-6-16-17(18)13-22(19(16)23)11-10-21-9-8-14-4-1-2-5-15(14)12-21/h1-7,13,23H,8-12,20H2.
What are the key properties of 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol?
4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol has a molecular weight of 307.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]isoindol-1-ol is sourced from PubChem (CID 90842407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).