4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid

C15H21NO3 — CID 169026768

IUPAC4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid
SMILESCCCCCN(C)Cc1cc(C(=O)O)ccc1C=O
InChIInChI=1S/C15H21NO3/c1-3-4-5-8-16(2)10-14-9-12(15(18)19)6-7-13(14)11-17/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyVGSLYFPZYRXFMC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.82
Rot. Bonds8

About 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid

4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid (PubChem CID 169026768) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid
PubChem CID169026768
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid
SMILESCCCCCN(C)Cc1cc(C(=O)O)ccc1C=O
InChIInChI=1S/C15H21NO3/c1-3-4-5-8-16(2)10-14-9-12(15(18)19)6-7-13(14)11-17/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyVGSLYFPZYRXFMC-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
2-heptadecylterephthalic acid
CID 19597057
[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970480
3-amino-4-[[methyl(pentyl)amino]methyl]benzamide
CID 43376020
3,4-didodecylbenzoic acid
CID 71073316
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine
CID 69013221
3-ethoxy-4-formylbenzoic acid
CID 21100742
3-(dihexylamino)benzoic acid
CID 139785875
sodium 4-carboxy-2-dodecylphenolate
CID 101311252

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid?
The IUPAC name of 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid (CID 169026768) is 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid is CCCCCN(C)Cc1cc(C(=O)O)ccc1C=O.
What is the InChIKey of 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid?
The InChIKey is VGSLYFPZYRXFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-5-8-16(2)10-14-9-12(15(18)19)6-7-13(14)11-17/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid?
4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid is sourced from PubChem (CID 169026768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).