N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid

C21H27NO9 — CID 146115791

IUPACN-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid
SMILESCOc1cc(CNCc2ccc(OC)c(OC)c2OC)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO5.C2H2O4/c1-21-15-8-13(9-16(10-15)22-2)11-20-12-14-6-7-17(23-3)19(25-5)18(14)24-4;3-1(4)2(5)6/h6-10,20H,11-12H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyZWIHYXDLIULEKZ-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.17
Rot. Bonds9

About N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid

N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid (PubChem CID 146115791) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid
PubChem CID146115791
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid
SMILESCOc1cc(CNCc2ccc(OC)c(OC)c2OC)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO5.C2H2O4/c1-21-15-8-13(9-16(10-15)22-2)11-20-12-14-6-7-17(23-3)19(25-5)18(14)24-4;3-1(4)2(5)6/h6-10,20H,11-12H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyZWIHYXDLIULEKZ-UHFFFAOYSA-N
XLogP2.17
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;hydrochloride
CID 47052559
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
N-[(3,5-dimethoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55870487
1-(3,4-dimethoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47008110
2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367731
1-(2,4-dimethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47020695
1-(4-chlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 52526472
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)methanamine;oxalic acid
CID 17367692
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
N,N-dimethyl-2-[(2,3,4-trimethoxyphenyl)methylamino]acetamide
CID 43214462
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid (CID 146115791) is N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid is COc1cc(CNCc2ccc(OC)c(OC)c2OC)cc(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid?
The InChIKey is ZWIHYXDLIULEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5.C2H2O4/c1-21-15-8-13(9-16(10-15)22-2)11-20-12-14-6-7-17(23-3)19(25-5)18(14)24-4;3-1(4)2(5)6/h6-10,20H,11-12H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid?
N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid has a molecular weight of 437.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid is sourced from PubChem (CID 146115791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).