(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid

C16H23NO3 — CID 81061618

IUPAC(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)OCCN(C)Cc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-13(2)20-10-9-17(3)12-15-6-4-5-14(11-15)7-8-16(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19)/b8-7+
InChIKeyHQJVSMLCZGKJLP-BQYQJAHWSA-N
MW277.36 g/mol
LogP2.64
Rot. Bonds8

About (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 81061618) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID81061618
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)OCCN(C)Cc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-13(2)20-10-9-17(3)12-15-6-4-5-14(11-15)7-8-16(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19)/b8-7+
InChIKeyHQJVSMLCZGKJLP-BQYQJAHWSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
CID 81061421

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 81061618) is (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)OCCN(C)Cc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is HQJVSMLCZGKJLP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(2)20-10-9-17(3)12-15-6-4-5-14(11-15)7-8-16(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81061618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).