N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid

C19H23NO6 — CID 17367645

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H21NO2.C2H2O4/c1-19-16-9-8-15(12-17(16)20-2)13-18-11-10-14-6-4-3-5-7-14;3-1(4)2(5)6/h3-9,12,18H,10-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMKBZCEHLOVCLOS-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.19
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid (PubChem CID 17367645) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
PubChem CID17367645
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H21NO2.C2H2O4/c1-19-16-9-8-15(12-17(16)20-2)13-18-11-10-14-6-4-3-5-7-14;3-1(4)2(5)6/h3-9,12,18H,10-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMKBZCEHLOVCLOS-UHFFFAOYSA-N
XLogP2.19
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.19
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

2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 39422750
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
2-(3-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367883
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367527

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid (CID 17367645) is N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid is COc1ccc(CNCCc2ccccc2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid?
The InChIKey is MKBZCEHLOVCLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.C2H2O4/c1-19-16-9-8-15(12-17(16)20-2)13-18-11-10-14-6-4-3-5-7-14;3-1(4)2(5)6/h3-9,12,18H,10-11,13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid?
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid has a molecular weight of 361.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid is sourced from PubChem (CID 17367645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).