(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide

C13H18N2O2 — CID 115344348

IUPAC(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
SMILESCC(O)CCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H18N2O2/c1-10(16)8-9-15-13(17)7-4-11-2-5-12(14)6-3-11/h2-7,10,16H,8-9,14H2,1H3,(H,15,17)/b7-4+
InChIKeyNVPAIEZDYNUGKQ-QPJJXVBHSA-N
MW234.30 g/mol
LogP1.17
Rot. Bonds5

About (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide (PubChem CID 115344348) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
PubChem CID115344348
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
SMILESCC(O)CCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H18N2O2/c1-10(16)8-9-15-13(17)7-4-11-2-5-12(14)6-3-11/h2-7,10,16H,8-9,14H2,1H3,(H,15,17)/b7-4+
InChIKeyNVPAIEZDYNUGKQ-QPJJXVBHSA-N
XLogP1.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.17
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

N-(3-hydroxy-4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 111460772
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
3-(4-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885
5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82688209
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
CID 115342781
(E)-3-(4-aminophenyl)-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 106336595
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide (CID 115344348) is (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide is CC(O)CCNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The InChIKey is NVPAIEZDYNUGKQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(16)8-9-15-13(17)7-4-11-2-5-12(14)6-3-11/h2-7,10,16H,8-9,14H2,1H3,(H,15,17)/b7-4+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide has a molecular weight of 234.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide is sourced from PubChem (CID 115344348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).