N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine

C13H19N3O3 — CID 57061809

IUPACN-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine
SMILESCCCC=C(NOCCN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-2-3-4-13(15-19-10-9-14)11-5-7-12(8-6-11)16(17)18/h4-8,15H,2-3,9-10,14H2,1H3
InChIKeySXXXQAXYWYOGTG-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.22
Rot. Bonds8

About N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine

N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine (PubChem CID 57061809) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine.

Molecular Properties

Compound NameN-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine
PubChem CID57061809
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine
SMILESCCCC=C(NOCCN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-2-3-4-13(15-19-10-9-14)11-5-7-12(8-6-11)16(17)18/h4-8,15H,2-3,9-10,14H2,1H3
InChIKeySXXXQAXYWYOGTG-UHFFFAOYSA-N
XLogP2.22
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-Nitrobenzylamine
CID 29147
(1S)-1-(4-Nitrophenyl)ethan-1-amine
CID 1268055
1-nitro-4-[(E)-2-nitroethenyl]benzene
CID 5355016
4-Ethylnitrobenzene
CID 7480
N,N,N-Trimethyl-2-(4-nitrophenyl)prop-2-en-1-aminium iodide
CID 15294225
4-Amino-4'-nitrostilbene
CID 5376981
4-Nitrobenzylammonium hydrochloride
CID 29146
Benzeneethanamine, 4-nitro-, hydrochloride (1:1)
CID 458983
1-nitro-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
CID 5355964
1-Nitro-4-propylbenzene
CID 82559
N-propyl-N-4-aminophenylethyl-3-(4-nitrophenyl)propylamine
CID 46212858
Benzenamine, 4-((4-nitrophenyl)methyl)-
CID 136560

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine?
The IUPAC name of N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine (CID 57061809) is N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine.
What is the SMILES notation for N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine?
The canonical SMILES for N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine is CCCC=C(NOCCN)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine?
The InChIKey is SXXXQAXYWYOGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-3-4-13(15-19-10-9-14)11-5-7-12(8-6-11)16(17)18/h4-8,15H,2-3,9-10,14H2,1H3.
What are the key properties of N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine?
N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine has a molecular weight of 265.31 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethoxy)-1-(4-nitrophenyl)pent-1-en-1-amine is sourced from PubChem (CID 57061809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).