2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid

C12H14BrNO2 — CID 107575583

IUPAC2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(C)c(Br)c(C)c1)C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-7-4-10(5-8(2)11(7)13)14-6-9(3)12(15)16/h4-5,14H,3,6H2,1-2H3,(H,15,16)
InChIKeyADIMYRMKUHZUEK-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.12
Rot. Bonds4

About 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid

2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid (PubChem CID 107575583) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid
PubChem CID107575583
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(C)c(Br)c(C)c1)C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-7-4-10(5-8(2)11(7)13)14-6-9(3)12(15)16/h4-5,14H,3,6H2,1-2H3,(H,15,16)
InChIKeyADIMYRMKUHZUEK-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3,5-dimethylanilino)acetic acid
CID 107573485
2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid
CID 107584238
2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid
CID 103255955
2-(4-bromo-3,5-dimethylanilino)-N-phenylacetamide
CID 107573643
2-(4-bromo-3,5-dimethylanilino)-N-(4-methylphenyl)acetamide
CID 107573574
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
CID 107573726
2-(4-bromo-3,5-dimethylanilino)-1-morpholin-4-ylethanone
CID 103579710
2-(4-bromo-3,5-dimethylanilino)-N-cyclohexylacetamide
CID 107573480
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
methyl 3-(4-bromo-3,5-dimethylanilino)propanoate
CID 107573522
2-[[3-(dimethylamino)anilino]methyl]prop-2-enoic acid
CID 103260479
2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid
CID 103247263

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid (CID 107575583) is 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid is C=C(CNc1cc(C)c(Br)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid?
The InChIKey is ADIMYRMKUHZUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7-4-10(5-8(2)11(7)13)14-6-9(3)12(15)16/h4-5,14H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid?
2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid has a molecular weight of 284.15 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 107575583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).