4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid

C14H19NO2 — CID 54886019

IUPAC4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
SMILESCC(C)=CCN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-11(2)8-9-15(3)10-12-4-6-13(7-5-12)14(16)17/h4-8H,9-10H2,1-3H3,(H,16,17)
InChIKeyFIPMGJNIAABGLF-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.78
Rot. Bonds5

About 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid

4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid (PubChem CID 54886019) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
PubChem CID54886019
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
SMILESCC(C)=CCN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-11(2)8-9-15(3)10-12-4-6-13(7-5-12)14(16)17/h4-8H,9-10H2,1-3H3,(H,16,17)
InChIKeyFIPMGJNIAABGLF-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
CID 114209635
4-[[methyl-[(Z)-2-methylpent-2-enoyl]amino]methyl]benzoic acid
CID 51087525
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
CID 106727455
2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]but-2-enoic acid
CID 77074518
4-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]benzoic acid
CID 54885490
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid (CID 54886019) is 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid is CC(C)=CCN(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid?
The InChIKey is FIPMGJNIAABGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(2)8-9-15(3)10-12-4-6-13(7-5-12)14(16)17/h4-8H,9-10H2,1-3H3,(H,16,17).
What are the key properties of 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid?
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid is sourced from PubChem (CID 54886019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).