N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C14H19N3O3 — CID 77058210

IUPACN-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCC(CN)NC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-2-4-12(10-15)16-14(18)8-7-11-5-3-6-13(9-11)17(19)20/h3,5-9,12H,2,4,10,15H2,1H3,(H,16,18)
InChIKeyRGQBZCIXPXBFHK-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.85
Rot. Bonds7

About N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide

N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 77058210) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID77058210
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCC(CN)NC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-2-4-12(10-15)16-14(18)8-7-11-5-3-6-13(9-11)17(19)20/h3,5-9,12H,2,4,10,15H2,1H3,(H,16,18)
InChIKeyRGQBZCIXPXBFHK-UHFFFAOYSA-N
XLogP1.85
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.85
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)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 65193675
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 107821598
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 43005547

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 77058210) is N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide is CCCC(CN)NC(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is RGQBZCIXPXBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-4-12(10-15)16-14(18)8-7-11-5-3-6-13(9-11)17(19)20/h3,5-9,12H,2,4,10,15H2,1H3,(H,16,18).
What are the key properties of N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 277.32 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 77058210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).