2-[(but-3-en-2-ylamino)methyl]benzoic acid

C12H15NO2 — CID 103264945

IUPAC2-[(but-3-en-2-ylamino)methyl]benzoic acid
SMILESC=CC(C)NCc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO2/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)
InChIKeyQHZSVCCHPUDXLC-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.05
Rot. Bonds5

About 2-[(but-3-en-2-ylamino)methyl]benzoic acid

2-[(but-3-en-2-ylamino)methyl]benzoic acid (PubChem CID 103264945) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[(but-3-en-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(but-3-en-2-ylamino)methyl]benzoic acid
PubChem CID103264945
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[(but-3-en-2-ylamino)methyl]benzoic acid
SMILESC=CC(C)NCc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO2/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)
InChIKeyQHZSVCCHPUDXLC-UHFFFAOYSA-N
XLogP2.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.05
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

2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide
CID 88622660
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
N-[(2-fluorophenyl)methyl]but-3-en-2-amine
CID 115691124
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264913
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
2-prop-2-enylbenzoic acid
CID 2752991
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765

Frequently Asked Questions

What is the IUPAC name of 2-[(but-3-en-2-ylamino)methyl]benzoic acid?
The IUPAC name of 2-[(but-3-en-2-ylamino)methyl]benzoic acid (CID 103264945) is 2-[(but-3-en-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(but-3-en-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(but-3-en-2-ylamino)methyl]benzoic acid is C=CC(C)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(but-3-en-2-ylamino)methyl]benzoic acid?
The InChIKey is QHZSVCCHPUDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15).
What are the key properties of 2-[(but-3-en-2-ylamino)methyl]benzoic acid?
2-[(but-3-en-2-ylamino)methyl]benzoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(but-3-en-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103264945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).