(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

C29H33NO3 — CID 91824805

IUPAC(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCN[C@@H](C)Cc1ccccc1.Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C19H18O3.C10H15N/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18;1-9(11-2)8-10-6-4-3-5-7-10/h6-7,9H,4-5,8H2,1-3H3;3-7,9,11H,8H2,1-2H3/t;9-/m.0/s1
InChIKeyTWIBLBOTWAVEIB-NPULLEENSA-N
MW443.59 g/mol
LogP6.08
Rot. Bonds3

About (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 91824805) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID91824805
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCN[C@@H](C)Cc1ccccc1.Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C19H18O3.C10H15N/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18;1-9(11-2)8-10-6-4-3-5-7-10/h6-7,9H,4-5,8H2,1-3H3;3-7,9,11H,8H2,1-2H3/t;9-/m.0/s1
InChIKeyTWIBLBOTWAVEIB-NPULLEENSA-N
XLogP6.08
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione with MolForge

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Related Compounds

(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055
6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 101493014
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate
CID 62706199
N-methyl-1-phenylpropan-2-amine
CID 118309477
1,6,6-trimethylnaphtho[1,2-g][1]benzofuran-7,10,11-trione
CID 146964961
(2S)-N-methyl-1-phenylpropan-2-amine;1,4-xylene
CID 174875624
potassium;hydride;N-methyl-1-phenylpropan-2-amine
CID 175165101
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 132582922
1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
CID 141381053
7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174658596

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 91824805) is (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is CN[C@@H](C)Cc1ccccc1.Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.
What is the InChIKey of (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is TWIBLBOTWAVEIB-NPULLEENSA-N. The full InChI is InChI=1S/C19H18O3.C10H15N/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18;1-9(11-2)8-10-6-4-3-5-7-10/h6-7,9H,4-5,8H2,1-3H3;3-7,9,11H,8H2,1-2H3/t;9-/m.0/s1.
What are the key properties of (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 443.59 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 91824805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).