2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine

C13H15N3O — CID 54903159

IUPAC2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1cnoc1)C2
InChIInChI=1S/C13H15N3O/c14-13-3-1-2-11-8-16(5-4-12(11)13)7-10-6-15-17-9-10/h1-3,6,9H,4-5,7-8,14H2
InChIKeyDJQPWZQRKXEUHQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.82
Rot. Bonds2

About 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine

2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 54903159) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID54903159
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1cnoc1)C2
InChIInChI=1S/C13H15N3O/c14-13-3-1-2-11-8-16(5-4-12(11)13)7-10-6-15-17-9-10/h1-3,6,9H,4-5,7-8,14H2
InChIKeyDJQPWZQRKXEUHQ-UHFFFAOYSA-N
XLogP1.82
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 54903159) is 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(Cc1cnoc1)C2.
What is the InChIKey of 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is DJQPWZQRKXEUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-13-3-1-2-11-8-16(5-4-12(11)13)7-10-6-15-17-9-10/h1-3,6,9H,4-5,7-8,14H2.
What are the key properties of 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 229.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 54903159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).