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

C18H20BrNO6 — CID 24747080

IUPACN-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid
SMILESCOc1cccc(CNCc2ccccc2Br)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18BrNO2.C2H2O4/c1-19-15-9-5-7-13(16(15)20-2)11-18-10-12-6-3-4-8-14(12)17;3-1(4)2(5)6/h3-9,18H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOTHMJEBKZQOINT-UHFFFAOYSA-N
MW426.26 g/mol
LogP2.91
Rot. Bonds6

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

N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid (PubChem CID 24747080) has the molecular formula C18H20BrNO6 and a molecular weight of 426.26 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid
PubChem CID24747080
Molecular FormulaC18H20BrNO6
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC NameN-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid
SMILESCOc1cccc(CNCc2ccccc2Br)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18BrNO2.C2H2O4/c1-19-15-9-5-7-13(16(15)20-2)11-18-10-12-6-3-4-8-14(12)17;3-1(4)2(5)6/h3-9,18H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOTHMJEBKZQOINT-UHFFFAOYSA-N
XLogP2.91
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid (CID 24747080) is N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid is COc1cccc(CNCc2ccccc2Br)c1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid?
The InChIKey is OTHMJEBKZQOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2.C2H2O4/c1-19-15-9-5-7-13(16(15)20-2)11-18-10-12-6-3-4-8-14(12)17;3-1(4)2(5)6/h3-9,18H,10-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid?
N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid has a molecular weight of 426.26 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid is sourced from PubChem (CID 24747080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).