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

C14H19NO2 — CID 94233054

IUPAC(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCN(C)Cc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H19NO2/c1-3-10-15(2)11-13-7-5-4-6-12(13)8-9-14(16)17/h4-9H,3,10-11H2,1-2H3,(H,16,17)/b9-8+
InChIKeyNMYOZCLVIBOAIL-CMDGGOBGSA-N
MW233.31 g/mol
LogP2.63
Rot. Bonds6

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

(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 94233054) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID94233054
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCN(C)Cc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H19NO2/c1-3-10-15(2)11-13-7-5-4-6-12(13)8-9-14(16)17/h4-9H,3,10-11H2,1-2H3,(H,16,17)/b9-8+
InChIKeyNMYOZCLVIBOAIL-CMDGGOBGSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76981943
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375301
3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908228
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid (CID 94233054) is (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid is CCCN(C)Cc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is NMYOZCLVIBOAIL-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-10-15(2)11-13-7-5-4-6-12(13)8-9-14(16)17/h4-9H,3,10-11H2,1-2H3,(H,16,17)/b9-8+.
What are the key properties of (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 94233054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).