N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid

C19H21NO6 — CID 2850688

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CCNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C17H19NO2.C2H2O4/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-16-8-4-5-9-17(16)20-15;3-1(4)2(5)6/h1-9,15,18H,10-13H2;(H,3,4)(H,5,6)
InChIKeyPVEQECBVCWSETL-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.81
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid (PubChem CID 2850688) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
PubChem CID2850688
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CCNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C17H19NO2.C2H2O4/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-16-8-4-5-9-17(16)20-15;3-1(4)2(5)6/h1-9,15,18H,10-13H2;(H,3,4)(H,5,6)
InChIKeyPVEQECBVCWSETL-UHFFFAOYSA-N
XLogP1.81
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2196918
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide
CID 57212511
2-[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111270407
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid (CID 2850688) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid is O=C(O)C(=O)O.c1ccc(CCNCC2COc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid?
The InChIKey is PVEQECBVCWSETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C2H2O4/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-16-8-4-5-9-17(16)20-15;3-1(4)2(5)6/h1-9,15,18H,10-13H2;(H,3,4)(H,5,6).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid has a molecular weight of 359.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid is sourced from PubChem (CID 2850688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).