N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid

C19H21NO7 — CID 17367665

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
SMILESCOc1ccccc1CCNCc1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIInChI=1S/C17H19NO3.C2H2O4/c1-19-15-5-3-2-4-14(15)8-9-18-11-13-6-7-16-17(10-13)21-12-20-16;3-1(4)2(5)6/h2-7,10,18H,8-9,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyLJPRGNKODPNSRY-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.91
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid (PubChem CID 17367665) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
PubChem CID17367665
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
SMILESCOc1ccccc1CCNCc1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIInChI=1S/C17H19NO3.C2H2O4/c1-19-15-5-3-2-4-14(15)8-9-18-11-13-6-7-16-17(10-13)21-12-20-16;3-1(4)2(5)6/h2-7,10,18H,8-9,11-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyLJPRGNKODPNSRY-UHFFFAOYSA-N
XLogP1.91
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 126468857
1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid
CID 17367399
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951437
N-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]acetamide
CID 47009079
N-(1,3-benzodioxol-5-yl)-3-[(2-methoxyphenyl)methylamino]propanamide
CID 109022229

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid (CID 17367665) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid is COc1ccccc1CCNCc1ccc2c(c1)OCO2.O=C(O)C(=O)O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid?
The InChIKey is LJPRGNKODPNSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.C2H2O4/c1-19-15-5-3-2-4-14(15)8-9-18-11-13-6-7-16-17(10-13)21-12-20-16;3-1(4)2(5)6/h2-7,10,18H,8-9,11-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid has a molecular weight of 375.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid is sourced from PubChem (CID 17367665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).