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

C17H23NO2 — CID 76908588

IUPAC3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1cccc(C=CC(=O)O)c1)C1CCCC1
InChIInChI=1S/C17H23NO2/c1-2-18(16-8-3-4-9-16)13-15-7-5-6-14(12-15)10-11-17(19)20/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,19,20)
InChIKeyJFLIFAUADRXYIG-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.55
Rot. Bonds6

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

3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76908588) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76908588
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1cccc(C=CC(=O)O)c1)C1CCCC1
InChIInChI=1S/C17H23NO2/c1-2-18(16-8-3-4-9-16)13-15-7-5-6-14(12-15)10-11-17(19)20/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,19,20)
InChIKeyJFLIFAUADRXYIG-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.55
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

3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974929
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43459100
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid
CID 76908772
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76908588) is 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid is CCN(Cc1cccc(C=CC(=O)O)c1)C1CCCC1.
What is the InChIKey of 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is JFLIFAUADRXYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-18(16-8-3-4-9-16)13-15-7-5-6-14(12-15)10-11-17(19)20/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,19,20).
What are the key properties of 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).