(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

C16H21NO2 — CID 109375436

IUPAC(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(/C=C/C(=O)O)cc1)C1CCCC1
InChIInChI=1S/C16H21NO2/c1-17(15-4-2-3-5-15)12-14-8-6-13(7-9-14)10-11-16(18)19/h6-11,15H,2-5,12H2,1H3,(H,18,19)/b11-10+
InChIKeyTWNOMJZJYHWBMT-ZHACJKMWSA-N
MW259.35 g/mol
LogP3.16
Rot. Bonds5

About (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 109375436) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID109375436
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(/C=C/C(=O)O)cc1)C1CCCC1
InChIInChI=1S/C16H21NO2/c1-17(15-4-2-3-5-15)12-14-8-6-13(7-9-14)10-11-16(18)19/h6-11,15H,2-5,12H2,1H3,(H,18,19)/b11-10+
InChIKeyTWNOMJZJYHWBMT-ZHACJKMWSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.16
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-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375455
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
CID 76908802
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908606

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (CID 109375436) is (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(/C=C/C(=O)O)cc1)C1CCCC1.
What is the InChIKey of (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is TWNOMJZJYHWBMT-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17(15-4-2-3-5-15)12-14-8-6-13(7-9-14)10-11-16(18)19/h6-11,15H,2-5,12H2,1H3,(H,18,19)/b11-10+.
What are the key properties of (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).