3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid

C16H23NO3 — CID 76908406

IUPAC3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(CN(C)CC(C)C)cc1C=CC(=O)O
InChIInChI=1S/C16H23NO3/c1-12(2)10-17(3)11-13-5-7-15(20-4)14(9-13)6-8-16(18)19/h5-9,12H,10-11H2,1-4H3,(H,18,19)
InChIKeyYEBFVONOCTWABQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.88
Rot. Bonds7

About 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid

3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908406) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76908406
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(CN(C)CC(C)C)cc1C=CC(=O)O
InChIInChI=1S/C16H23NO3/c1-12(2)10-17(3)11-13-5-7-15(20-4)14(9-13)6-8-16(18)19/h5-9,12H,10-11H2,1-4H3,(H,18,19)
InChIKeyYEBFVONOCTWABQ-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987097
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 2533542
(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide
CID 88900836
(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375495
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76908406) is 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid is COc1ccc(CN(C)CC(C)C)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is YEBFVONOCTWABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)10-17(3)11-13-5-7-15(20-4)14(9-13)6-8-16(18)19/h5-9,12H,10-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).