2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid

C14H21NO4 — CID 106793619

IUPAC2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid
SMILESCOCCCN(C)Cc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C14H21NO4/c1-15(7-4-8-18-2)10-11-5-6-12(14(16)17)13(9-11)19-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17)
InChIKeyZEMNFPVBMFCRRY-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.86
Rot. Bonds8

About 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid

2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid (PubChem CID 106793619) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid
PubChem CID106793619
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid
SMILESCOCCCN(C)Cc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C14H21NO4/c1-15(7-4-8-18-2)10-11-5-6-12(14(16)17)13(9-11)19-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17)
InChIKeyZEMNFPVBMFCRRY-UHFFFAOYSA-N
XLogP1.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
CID 106793474
2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106793477
2-methoxy-4-[3-(2-methoxyethoxy)propoxymethyl]benzoic acid
CID 106794181
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
4-ethyl-2-methoxybenzoic acid
CID 18687349
5-[[2-ethoxyethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 81067675
[5-[[3-ethoxypropyl(methyl)amino]methyl]-2-methoxyphenyl]boronic acid
CID 159937100
2-bromo-4-[[3-methoxypropyl(methyl)amino]methyl]phenol
CID 82979793
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 19039530
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
2-[4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]acetohydrazide
CID 105351790

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid (CID 106793619) is 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid is COCCCN(C)Cc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid?
The InChIKey is ZEMNFPVBMFCRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-15(7-4-8-18-2)10-11-5-6-12(14(16)17)13(9-11)19-3/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid?
2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106793619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).