(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one

C19H22N2O — CID 69254235

IUPAC(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
SMILESN[C@H](CCc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H22N2O/c20-18(11-10-15-6-2-1-3-7-15)19(22)21-13-12-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14,20H2/t18-/m1/s1
InChIKeyXEHCSCGTFYVVEP-GOSISDBHSA-N
MW294.40 g/mol
LogP2.53
Rot. Bonds4

About (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one

(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one (PubChem CID 69254235) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
PubChem CID69254235
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
SMILESN[C@H](CCc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H22N2O/c20-18(11-10-15-6-2-1-3-7-15)19(22)21-13-12-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14,20H2/t18-/m1/s1
InChIKeyXEHCSCGTFYVVEP-GOSISDBHSA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888793
1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
CID 104984119
2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
CID 104984443
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
CID 119033267
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one (CID 69254235) is (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one is N[C@H](CCc1ccccc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one?
The InChIKey is XEHCSCGTFYVVEP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O/c20-18(11-10-15-6-2-1-3-7-15)19(22)21-13-12-16-8-4-5-9-17(16)14-21/h1-9,18H,10-14,20H2/t18-/m1/s1.
What are the key properties of (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one?
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one has a molecular weight of 294.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 69254235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).