(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride

C13H18Cl2N2O — CID 19166685

IUPAC(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
SMILESCN(C)CCNC(=O)/C=C/c1ccccc1Cl.Cl
InChIInChI=1S/C13H17ClN2O.ClH/c1-16(2)10-9-15-13(17)8-7-11-5-3-4-6-12(11)14;/h3-8H,9-10H2,1-2H3,(H,15,17);1H/b8-7+;
InChIKeyCZRZTMCXAFFNDJ-USRGLUTNSA-N
MW289.21 g/mol
LogP2.45
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride

(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride (PubChem CID 19166685) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
PubChem CID19166685
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
SMILESCN(C)CCNC(=O)/C=C/c1ccccc1Cl.Cl
InChIInChI=1S/C13H17ClN2O.ClH/c1-16(2)10-9-15-13(17)8-7-11-5-3-4-6-12(11)14;/h3-8H,9-10H2,1-2H3,(H,15,17);1H/b8-7+;
InChIKeyCZRZTMCXAFFNDJ-USRGLUTNSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.45
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-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2884623
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299921

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride (CID 19166685) is (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride is CN(C)CCNC(=O)/C=C/c1ccccc1Cl.Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride?
The InChIKey is CZRZTMCXAFFNDJ-USRGLUTNSA-N. The full InChI is InChI=1S/C13H17ClN2O.ClH/c1-16(2)10-9-15-13(17)8-7-11-5-3-4-6-12(11)14;/h3-8H,9-10H2,1-2H3,(H,15,17);1H/b8-7+;.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride?
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride has a molecular weight of 289.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 19166685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).