(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide

C16H24N2O2 — CID 106255530

IUPAC(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C16H24N2O2/c1-3-16(4-2,12-19)11-18-15(20)9-8-13-6-5-7-14(17)10-13/h5-10,19H,3-4,11-12,17H2,1-2H3,(H,18,20)/b9-8+
InChIKeyRUKNNRFHXQIBDV-CMDGGOBGSA-N
MW276.38 g/mol
LogP2.20
Rot. Bonds7

About (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide

(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide (PubChem CID 106255530) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
PubChem CID106255530
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C16H24N2O2/c1-3-16(4-2,12-19)11-18-15(20)9-8-13-6-5-7-14(17)10-13/h5-10,19H,3-4,11-12,17H2,1-2H3,(H,18,20)/b9-8+
InChIKeyRUKNNRFHXQIBDV-CMDGGOBGSA-N
XLogP2.20
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.20
H-Bond Donors ≤ 53
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-ethylprop-2-enamide
CID 39238221
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 103843405
(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106252387
(E)-3-(3-aminophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 115344482
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 106254784
(E)-3-(3-aminophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)prop-2-enamide
CID 106247615
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(furan-2-yl)prop-2-enamide
CID 103843523
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
(E)-3-(3-aminophenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 115343618

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide (CID 106255530) is (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide is CCC(CC)(CO)CNC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The InChIKey is RUKNNRFHXQIBDV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-16(4-2,12-19)11-18-15(20)9-8-13-6-5-7-14(17)10-13/h5-10,19H,3-4,11-12,17H2,1-2H3,(H,18,20)/b9-8+.
What are the key properties of (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide has a molecular weight of 276.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide is sourced from PubChem (CID 106255530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).