3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid

C16H23NO2 — CID 122029140

IUPAC3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid
SMILESC=CCCCCCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-3-4-5-6-7-11-17(2)13-14-9-8-10-15(12-14)16(18)19/h3,8-10,12H,1,4-7,11,13H2,2H3,(H,18,19)
InChIKeyRSGGLYRLGOHTLU-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.56
Rot. Bonds9

About 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid

3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid (PubChem CID 122029140) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid
PubChem CID122029140
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid
SMILESC=CCCCCCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-3-4-5-6-7-11-17(2)13-14-9-8-10-15(12-14)16(18)19/h3,8-10,12H,1,4-7,11,13H2,2H3,(H,18,19)
InChIKeyRSGGLYRLGOHTLU-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 43271448
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CID 65486667
3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
CID 122028769
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
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N-benzyl-N-methylbut-3-en-1-amine
CID 10702410
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid
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3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
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CID 87632066
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Frequently Asked Questions

What is the IUPAC name of 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid (CID 122029140) is 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid is C=CCCCCCN(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid?
The InChIKey is RSGGLYRLGOHTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-4-5-6-7-11-17(2)13-14-9-8-10-15(12-14)16(18)19/h3,8-10,12H,1,4-7,11,13H2,2H3,(H,18,19).
What are the key properties of 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid?
3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122029140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).