(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide

C12H16N2O2 — CID 115342777

IUPAC(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCCCO)c1
InChIInChI=1S/C12H16N2O2/c13-11-4-1-3-10(9-11)5-6-12(16)14-7-2-8-15/h1,3-6,9,15H,2,7-8,13H2,(H,14,16)/b6-5+
InChIKeyYOTASPFZXTUJLZ-AATRIKPKSA-N
MW220.27 g/mol
LogP0.78
Rot. Bonds5

About (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide (PubChem CID 115342777) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
PubChem CID115342777
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCCCO)c1
InChIInChI=1S/C12H16N2O2/c13-11-4-1-3-10(9-11)5-6-12(16)14-7-2-8-15/h1,3-6,9,15H,2,7-8,13H2,(H,14,16)/b6-5+
InChIKeyYOTASPFZXTUJLZ-AATRIKPKSA-N
XLogP0.78
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
CID 106236667
(E)-3-(3-aminophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 115344482
(E)-3-(3-aminophenyl)-N-[2-(furan-2-yl)ethyl]prop-2-enamide
CID 115342852
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417822
(E)-3-(3-aminophenyl)-N-[(4-hydroxyphenyl)methyl]prop-2-enamide
CID 114332120

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide (CID 115342777) is (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide is Nc1cccc(/C=C/C(=O)NCCCO)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide?
The InChIKey is YOTASPFZXTUJLZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-11-4-1-3-10(9-11)5-6-12(16)14-7-2-8-15/h1,3-6,9,15H,2,7-8,13H2,(H,14,16)/b6-5+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide has a molecular weight of 220.27 g/mol, XLogP of 0.78, 5 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-(3-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 115342777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).