3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid

C12H13NO2 — CID 167716180

IUPAC3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
SMILESC#CCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-3-7-13(2)9-10-5-4-6-11(8-10)12(14)15/h1,4-6,8H,7,9H2,2H3,(H,14,15)
InChIKeyCPKVJWSDUKHRMF-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.45
Rot. Bonds4

About 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid

3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid (PubChem CID 167716180) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
PubChem CID167716180
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
SMILESC#CCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-3-7-13(2)9-10-5-4-6-11(8-10)12(14)15/h1,4-6,8H,7,9H2,2H3,(H,14,15)
InChIKeyCPKVJWSDUKHRMF-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid (CID 167716180) is 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid is C#CCN(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid?
The InChIKey is CPKVJWSDUKHRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-7-13(2)9-10-5-4-6-11(8-10)12(14)15/h1,4-6,8H,7,9H2,2H3,(H,14,15).
What are the key properties of 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid?
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid is sourced from PubChem (CID 167716180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).