4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid

C15H15BrN2O4 — CID 2852690

IUPAC4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid
SMILESCc1cc(Br)ccc1NCc1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C13H13BrN2.C2H2O4/c1-10-8-11(14)5-6-13(10)16-9-12-4-2-3-7-15-12;3-1(4)2(5)6/h2-8,16H,9H2,1H3;(H,3,4)(H,5,6)
InChIKeyRHMNSLSTMMBZSZ-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.92
Rot. Bonds3

About 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid

4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid (PubChem CID 2852690) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid.

Molecular Properties

Compound Name4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid
PubChem CID2852690
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Name4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid
SMILESCc1cc(Br)ccc1NCc1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C13H13BrN2.C2H2O4/c1-10-8-11(14)5-6-13(10)16-9-12-4-2-3-7-15-12;3-1(4)2(5)6/h2-8,16H,9H2,1H3;(H,3,4)(H,5,6)
InChIKeyRHMNSLSTMMBZSZ-UHFFFAOYSA-N
XLogP2.92
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid?
The IUPAC name of 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid (CID 2852690) is 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid.
What is the SMILES notation for 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid?
The canonical SMILES for 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid is Cc1cc(Br)ccc1NCc1ccccn1.O=C(O)C(=O)O.
What is the InChIKey of 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid?
The InChIKey is RHMNSLSTMMBZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2.C2H2O4/c1-10-8-11(14)5-6-13(10)16-9-12-4-2-3-7-15-12;3-1(4)2(5)6/h2-8,16H,9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid?
4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid has a molecular weight of 367.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-(pyridin-2-ylmethyl)aniline;oxalic acid is sourced from PubChem (CID 2852690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).