(2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone

C69H98N6O7 — CID 159932079

IUPAC(2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone
SMILESC.C.C.C.CC(=O)C1Cc2ccccc2CN1C.CN/C(=C/c1ccccc1)C(C)=O.CN/C(=C\c1ccccc1)C(C)=O.CNC(C(C)=O)[C@@H](O)c1ccccc1.CNC(Cc1ccccc1)C(C)=O.N[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C12H15NO.C11H15NO2.C11H15NO.2C11H13NO.C9H11NO.4CH4/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2;1-8(13)10(12-2)11(14)9-6-4-3-5-7-9;3*1-9(13)11(12-2)8-10-6-4-3-5-7-10;10-9(7-11)6-8-4-2-1-3-5-8;;;;/h3-6,12H,7-8H2,1-2H3;3-7,10-12,14H,1-2H3;3-7,11-12H,8H2,1-2H3;2*3-8,12H,1-2H3;1-5,7,9H,6,10H2;4*1H4/b;;;11-8+;11-8-;;;;;/t;10?,11-;;;;9-;;;;/m.0...1..../s1
InChIKeyNZTQEKQLZRDLDI-JIVCJFOYSA-N
MW1123.58 g/mol
LogP10.91
Rot. Bonds18

About (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone

(2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone (PubChem CID 159932079) has the molecular formula C69H98N6O7 and a molecular weight of 1123.58 g/mol. Its IUPAC name is (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name(2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone
PubChem CID159932079
Molecular FormulaC69H98N6O7
Molecular Weight1123.58 g/mol
Exact Mass1122.75
IUPAC Name(2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone
SMILESC.C.C.C.CC(=O)C1Cc2ccccc2CN1C.CN/C(=C/c1ccccc1)C(C)=O.CN/C(=C\c1ccccc1)C(C)=O.CNC(C(C)=O)[C@@H](O)c1ccccc1.CNC(Cc1ccccc1)C(C)=O.N[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C12H15NO.C11H15NO2.C11H15NO.2C11H13NO.C9H11NO.4CH4/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2;1-8(13)10(12-2)11(14)9-6-4-3-5-7-9;3*1-9(13)11(12-2)8-10-6-4-3-5-7-10;10-9(7-11)6-8-4-2-1-3-5-8;;;;/h3-6,12H,7-8H2,1-2H3;3-7,10-12,14H,1-2H3;3-7,11-12H,8H2,1-2H3;2*3-8,12H,1-2H3;1-5,7,9H,6,10H2;4*1H4/b;;;11-8+;11-8-;;;;;/t;10?,11-;;;;9-;;;;/m.0...1..../s1
InChIKeyNZTQEKQLZRDLDI-JIVCJFOYSA-N
XLogP10.91
TPSA200.03 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.58
LogP ≤ 510.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(Methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde
CID 157275125
Me-DL-Tic-Me.Me-DL-Phe-Me.Me-DL-Phe(bS-OH)-Me.Me-Phe(a,b-dehydro)-Me.Me-Phe(a,b-dehydro)-Me
CID 161329334

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone?
The IUPAC name of (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone (CID 159932079) is (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone.
What is the SMILES notation for (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone?
The canonical SMILES for (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone is C.C.C.C.CC(=O)C1Cc2ccccc2CN1C.CN/C(=C/c1ccccc1)C(C)=O.CN/C(=C\c1ccccc1)C(C)=O.CNC(C(C)=O)[C@@H](O)c1ccccc1.CNC(Cc1ccccc1)C(C)=O.N[C@@H](C=O)Cc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone?
The InChIKey is NZTQEKQLZRDLDI-JIVCJFOYSA-N. The full InChI is InChI=1S/C12H15NO.C11H15NO2.C11H15NO.2C11H13NO.C9H11NO.4CH4/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2;1-8(13)10(12-2)11(14)9-6-4-3-5-7-9;3*1-9(13)11(12-2)8-10-6-4-3-5-7-10;10-9(7-11)6-8-4-2-1-3-5-8;;;;/h3-6,12H,7-8H2,1-2H3;3-7,10-12,14H,1-2H3;3-7,11-12H,8H2,1-2H3;2*3-8,12H,1-2H3;1-5,7,9H,6,10H2;4*1H4/b;;;11-8+;11-8-;;;;;/t;10?,11-;;;;9-;;;;/m.0...1..../s1.
What are the key properties of (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone?
(2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone has a molecular weight of 1123.58 g/mol, XLogP of 10.91, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone is sourced from PubChem (CID 159932079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).