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

C17H23NO2 — CID 107400862

IUPAC(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1ccc(/C=C/C(=O)O)cc1)CC1CCC1
InChIInChI=1S/C17H23NO2/c1-2-18(12-15-4-3-5-15)13-16-8-6-14(7-9-16)10-11-17(19)20/h6-11,15H,2-5,12-13H2,1H3,(H,19,20)/b11-10+
InChIKeyYZFTXYJOSCZGPW-ZHACJKMWSA-N
MW273.38 g/mol
LogP3.41
Rot. Bonds7

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

(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 107400862) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID107400862
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1ccc(/C=C/C(=O)O)cc1)CC1CCC1
InChIInChI=1S/C17H23NO2/c1-2-18(12-15-4-3-5-15)13-16-8-6-14(7-9-16)10-11-17(19)20/h6-11,15H,2-5,12-13H2,1H3,(H,19,20)/b11-10+
InChIKeyYZFTXYJOSCZGPW-ZHACJKMWSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.41
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-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76950847
4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid
CID 107402347
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
4-[[cyclohexylmethyl(ethyl)amino]methyl]aniline
CID 43383869
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 107400862) is (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid is CCN(Cc1ccc(/C=C/C(=O)O)cc1)CC1CCC1.
What is the InChIKey of (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is YZFTXYJOSCZGPW-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-18(12-15-4-3-5-15)13-16-8-6-14(7-9-16)10-11-17(19)20/h6-11,15H,2-5,12-13H2,1H3,(H,19,20)/b11-10+.
What are the key properties of (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107400862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).