(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide

C15H22N2O3 — CID 106254784

IUPAC(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
SMILESCOCCC(C)(O)CNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-15(19,8-9-20-2)11-17-14(18)7-6-12-4-3-5-13(16)10-12/h3-7,10,19H,8-9,11,16H2,1-2H3,(H,17,18)/b7-6+
InChIKeyXFTWINHLYCJAPM-VOTSOKGWSA-N
MW278.35 g/mol
LogP1.19
Rot. Bonds7

About (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide (PubChem CID 106254784) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
PubChem CID106254784
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
SMILESCOCCC(C)(O)CNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-15(19,8-9-20-2)11-17-14(18)7-6-12-4-3-5-13(16)10-12/h3-7,10,19H,8-9,11,16H2,1-2H3,(H,17,18)/b7-6+
InChIKeyXFTWINHLYCJAPM-VOTSOKGWSA-N
XLogP1.19
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)prop-2-enamide
CID 106247615
3-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249245
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 103712124
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide
CID 103713336
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 115342604
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
CID 106236667
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344108

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide (CID 106254784) is (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide is COCCC(C)(O)CNC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide?
The InChIKey is XFTWINHLYCJAPM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(19,8-9-20-2)11-17-14(18)7-6-12-4-3-5-13(16)10-12/h3-7,10,19H,8-9,11,16H2,1-2H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide has a molecular weight of 278.35 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide is sourced from PubChem (CID 106254784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).