3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

C15H21NO3 — CID 76981943

IUPAC3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCOCCCN(C)Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C15H21NO3/c1-16(10-5-11-19-2)12-14-7-4-3-6-13(14)8-9-15(17)18/h3-4,6-9H,5,10-12H2,1-2H3,(H,17,18)
InChIKeyQMTXUHFHLNKYEX-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.25
Rot. Bonds8

About 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76981943) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76981943
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCOCCCN(C)Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C15H21NO3/c1-16(10-5-11-19-2)12-14-7-4-3-6-13(14)8-9-15(17)18/h3-4,6-9H,5,10-12H2,1-2H3,(H,17,18)
InChIKeyQMTXUHFHLNKYEX-UHFFFAOYSA-N
XLogP2.25
TPSA49.77 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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
CID 103404278
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
(E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 114057008
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 55142241
3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908228
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
3-[[3-methoxypropyl(methyl)amino]methyl]pyridine-2-carboxylic acid
CID 55179540
(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375301
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76981943) is 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is COCCCN(C)Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is QMTXUHFHLNKYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16(10-5-11-19-2)12-14-7-4-3-6-13(14)8-9-15(17)18/h3-4,6-9H,5,10-12H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76981943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).