(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride

C14H20ClNO2 — CID 71692542

IUPAC(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCCN(CC)Cc1ccc(/C=C/C(=O)O)cc1.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-3-15(4-2)11-13-7-5-12(6-8-13)9-10-14(16)17;/h5-10H,3-4,11H2,1-2H3,(H,16,17);1H/b10-9+;
InChIKeyMILSVZVKVDOYRL-RRABGKBLSA-N
MW269.77 g/mol
LogP3.05
Rot. Bonds6

About (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride

(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 71692542) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID71692542
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCCN(CC)Cc1ccc(/C=C/C(=O)O)cc1.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-3-15(4-2)11-13-7-5-12(6-8-13)9-10-14(16)17;/h5-10H,3-4,11H2,1-2H3,(H,16,17);1H/b10-9+;
InChIKeyMILSVZVKVDOYRL-RRABGKBLSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.05
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-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912189
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 71692542) is (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride is CCN(CC)Cc1ccc(/C=C/C(=O)O)cc1.Cl.
What is the InChIKey of (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is MILSVZVKVDOYRL-RRABGKBLSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-3-15(4-2)11-13-7-5-12(6-8-13)9-10-14(16)17;/h5-10H,3-4,11H2,1-2H3,(H,16,17);1H/b10-9+;.
What are the key properties of (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 71692542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).