3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid

C12H14BrNO2 — CID 103268187

IUPAC3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
SMILESC=C(C)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-8(2)6-14-7-10-4-3-9(12(15)16)5-11(10)13/h3-5,14H,1,6-7H2,2H3,(H,15,16)
InChIKeyUTUFHFBHHTWNFI-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.81
Rot. Bonds5

About 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid

3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid (PubChem CID 103268187) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
PubChem CID103268187
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
SMILESC=C(C)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-8(2)6-14-7-10-4-3-9(12(15)16)5-11(10)13/h3-5,14H,1,6-7H2,2H3,(H,15,16)
InChIKeyUTUFHFBHHTWNFI-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103263574
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid (CID 103268187) is 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid is C=C(C)CNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid?
The InChIKey is UTUFHFBHHTWNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8(2)6-14-7-10-4-3-9(12(15)16)5-11(10)13/h3-5,14H,1,6-7H2,2H3,(H,15,16).
What are the key properties of 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid?
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid is sourced from PubChem (CID 103268187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).