1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C11H14N2O — CID 96749190

IUPAC1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2[C@H](N)C1
InChIInChI=1S/C11H14N2O/c1-8(14)13-6-9-4-2-3-5-10(9)11(12)7-13/h2-5,11H,6-7,12H2,1H3/t11-/m1/s1
InChIKeyNUALDJFHRDJSNT-LLVKDONJSA-N
MW190.25 g/mol
LogP1.05
Rot. Bonds

About 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 96749190) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID96749190
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2[C@H](N)C1
InChIInChI=1S/C11H14N2O/c1-8(14)13-6-9-4-2-3-5-10(9)11(12)7-13/h2-5,11H,6-7,12H2,1H3/t11-/m1/s1
InChIKeyNUALDJFHRDJSNT-LLVKDONJSA-N
XLogP1.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 96749190) is 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1Cc2ccccc2[C@H](N)C1.
What is the InChIKey of 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is NUALDJFHRDJSNT-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8(14)13-6-9-4-2-3-5-10(9)11(12)7-13/h2-5,11H,6-7,12H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 190.25 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 96749190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).