2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid

C15H15BrN2O2 — CID 104800264

IUPAC2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2cncc(Br)c2)cc1
InChIInChI=1S/C15H15BrN2O2/c1-11-2-4-14(5-3-11)18(10-15(19)20)9-12-6-13(16)8-17-7-12/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyCWVVNTWYLMONGA-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.24
Rot. Bonds5

About 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid

2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid (PubChem CID 104800264) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid
PubChem CID104800264
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2cncc(Br)c2)cc1
InChIInChI=1S/C15H15BrN2O2/c1-11-2-4-14(5-3-11)18(10-15(19)20)9-12-6-13(16)8-17-7-12/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyCWVVNTWYLMONGA-UHFFFAOYSA-N
XLogP3.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid
CID 61482196
2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid
CID 104800472
4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoic acid
CID 115741272
2-[4-methyl-N-(2-pyridin-4-ylethyl)anilino]acetic acid
CID 60891884
2-[N-[(4-hydroxy-3,5-dimethylphenyl)methyl]anilino]acetic acid
CID 65059194
2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
CID 104795963
2-(5-bromo-3-pyridinyl)-1-(4-methylphenyl)ethanol
CID 113454601
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046
1-(5-bromo-3-pyridinyl)-3-(4-methylphenyl)propan-2-ol
CID 104799991
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
2-[4-chloro-N-[(5-methyl-2-pyridinyl)methyl]anilino]acetic acid
CID 81319844
2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid
CID 123270063

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid (CID 104800264) is 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)Cc2cncc(Br)c2)cc1.
What is the InChIKey of 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid?
The InChIKey is CWVVNTWYLMONGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-11-2-4-14(5-3-11)18(10-15(19)20)9-12-6-13(16)8-17-7-12/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid?
2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid has a molecular weight of 335.20 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 104800264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).