(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide

C12H16N2O3 — CID 115344489

IUPAC(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCC(O)CO)c1
InChIInChI=1S/C12H16N2O3/c13-10-3-1-2-9(6-10)4-5-12(17)14-7-11(16)8-15/h1-6,11,15-16H,7-8,13H2,(H,14,17)/b5-4+
InChIKeyVMHKDMIHVPEIDQ-SNAWJCMRSA-N
MW236.27 g/mol
LogP-0.25
Rot. Bonds5

About (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide (PubChem CID 115344489) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
PubChem CID115344489
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCC(O)CO)c1
InChIInChI=1S/C12H16N2O3/c13-10-3-1-2-9(6-10)4-5-12(17)14-7-11(16)8-15/h1-6,11,15-16H,7-8,13H2,(H,14,17)/b5-4+
InChIKeyVMHKDMIHVPEIDQ-SNAWJCMRSA-N
XLogP-0.25
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
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

(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(E)-3-(3-aminophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 115344482
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
(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-2-thiophen-3-ylethyl)prop-2-enamide
CID 106435401
(E)-3-(3-aminophenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 115343618
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide (CID 115344489) is (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide is Nc1cccc(/C=C/C(=O)NCC(O)CO)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The InChIKey is VMHKDMIHVPEIDQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-10-3-1-2-9(6-10)4-5-12(17)14-7-11(16)8-15/h1-6,11,15-16H,7-8,13H2,(H,14,17)/b5-4+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide has a molecular weight of 236.27 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide is sourced from PubChem (CID 115344489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).