(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide

C17H27N3O — CID 115343398

IUPAC(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(CCN(C)C)C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C17H27N3O/c1-14(2)13-20(11-10-19(3)4)17(21)9-8-15-6-5-7-16(18)12-15/h5-9,12,14H,10-11,13,18H2,1-4H3/b9-8+
InChIKeyKYYMMJLHUWJILO-CMDGGOBGSA-N
MW289.42 g/mol
LogP2.33
Rot. Bonds7

About (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide (PubChem CID 115343398) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide
PubChem CID115343398
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(CCN(C)C)C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C17H27N3O/c1-14(2)13-20(11-10-19(3)4)17(21)9-8-15-6-5-7-16(18)12-15/h5-9,12,14H,10-11,13,18H2,1-4H3/b9-8+
InChIKeyKYYMMJLHUWJILO-CMDGGOBGSA-N
XLogP2.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methylpropyl)prop-2-enamide
CID 115342801
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(E)-3-(3-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide
CID 115344167
(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
CID 115342800
(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methoxyethyl)prop-2-enamide
CID 115343730
(E)-3-(3-aminophenyl)-N-(2-hydroxyethyl)-N-propylprop-2-enamide
CID 115343268
(E)-N,N-bis(2-methylpropyl)-3-phenylprop-2-enamide
CID 732127
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
(E)-3-(3-aminophenyl)-N-[1-(dimethylamino)-3-methylbutan-2-yl]prop-2-enamide
CID 115343753
(E)-3-(3-aminophenyl)-N-methyl-N-(2-phenylethyl)prop-2-enamide
CID 115343324
(E)-3-(3-aminophenyl)-N-methyl-N-(4-methylphenyl)prop-2-enamide
CID 115343909
(E)-3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 115343261

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide (CID 115343398) is (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide is CC(C)CN(CCN(C)C)C(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is KYYMMJLHUWJILO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)13-20(11-10-19(3)4)17(21)9-8-15-6-5-7-16(18)12-15/h5-9,12,14H,10-11,13,18H2,1-4H3/b9-8+.
What are the key properties of (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 289.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 115343398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).