(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid

C15H21NO3 — CID 82960967

IUPAC(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCOCCN(c1ccccc1/C=C/C(=O)O)C(C)C
InChIInChI=1S/C15H21NO3/c1-12(2)16(10-11-19-3)14-7-5-4-6-13(14)8-9-15(17)18/h4-9,12H,10-11H2,1-3H3,(H,17,18)/b9-8+
InChIKeyGTQKWJYVLZCKPF-CMDGGOBGSA-N
MW263.34 g/mol
LogP2.65
Rot. Bonds7

About (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 82960967) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID82960967
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCOCCN(c1ccccc1/C=C/C(=O)O)C(C)C
InChIInChI=1S/C15H21NO3/c1-12(2)16(10-11-19-3)14-7-5-4-6-13(14)8-9-15(17)18/h4-9,12H,10-11H2,1-3H3,(H,17,18)/b9-8+
InChIKeyGTQKWJYVLZCKPF-CMDGGOBGSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.65
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

(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
CID 54988857
3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 76911951
(E)-3-[6-[2-methoxyethyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 82959726
3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76981943
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
(1S)-1-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]propan-1-ol
CID 103960325
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
2-(ethylaminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82960379
(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
CID 114858292
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid (CID 82960967) is (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid is COCCN(c1ccccc1/C=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is GTQKWJYVLZCKPF-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12(2)16(10-11-19-3)14-7-5-4-6-13(14)8-9-15(17)18/h4-9,12H,10-11H2,1-3H3,(H,17,18)/b9-8+.
What are the key properties of (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 82960967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).