(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C13H17N3O3 — CID 65193675

IUPAC(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCC(CN)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O3/c1-2-11(9-14)15-13(17)8-5-10-3-6-12(7-4-10)16(18)19/h3-8,11H,2,9,14H2,1H3,(H,15,17)/b8-5+
InChIKeyVYJUYQDHPBALIY-VMPITWQZSA-N
MW263.30 g/mol
LogP1.46
Rot. Bonds6

About (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 65193675) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID65193675
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCC(CN)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O3/c1-2-11(9-14)15-13(17)8-5-10-3-6-12(7-4-10)16(18)19/h3-8,11H,2,9,14H2,1H3,(H,15,17)/b8-5+
InChIKeyVYJUYQDHPBALIY-VMPITWQZSA-N
XLogP1.46
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77058189
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 77058210
(E)-N-(1-aminobutan-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 82354335
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 65193675) is (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CCC(CN)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VYJUYQDHPBALIY-VMPITWQZSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-11(9-14)15-13(17)8-5-10-3-6-12(7-4-10)16(18)19/h3-8,11H,2,9,14H2,1H3,(H,15,17)/b8-5+.
What are the key properties of (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 263.30 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 65193675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).