3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

C15H21NO2 — CID 54975079

IUPAC3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1cccc(C=CC(=O)O)c1)C(C)C
InChIInChI=1S/C15H21NO2/c1-4-16(12(2)3)11-14-7-5-6-13(10-14)8-9-15(17)18/h5-10,12H,4,11H2,1-3H3,(H,17,18)
InChIKeyRXOMPZCYLTXKIR-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.01
Rot. Bonds6

About 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 54975079) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID54975079
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1cccc(C=CC(=O)O)c1)C(C)C
InChIInChI=1S/C15H21NO2/c1-4-16(12(2)3)11-14-7-5-6-13(10-14)8-9-15(17)18/h5-10,12H,4,11H2,1-3H3,(H,17,18)
InChIKeyRXOMPZCYLTXKIR-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.01
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-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912093
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974929
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908588
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 54975079) is 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is CCN(Cc1cccc(C=CC(=O)O)c1)C(C)C.
What is the InChIKey of 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is RXOMPZCYLTXKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-16(12(2)3)11-14-7-5-6-13(10-14)8-9-15(17)18/h5-10,12H,4,11H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54975079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).