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

C14H21N3O3 — CID 57101963

IUPACN-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine
SMILESCCCC=C(NOCC(C)N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-3-4-5-14(16-20-10-11(2)15)12-6-8-13(9-7-12)17(18)19/h5-9,11,16H,3-4,10,15H2,1-2H3
InChIKeyKFEKRPUPWMWCLU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.60
Rot. Bonds8

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

N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine (PubChem CID 57101963) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine.

Molecular Properties

Compound NameN-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine
PubChem CID57101963
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine
SMILESCCCC=C(NOCC(C)N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-3-4-5-14(16-20-10-11(2)15)12-6-8-13(9-7-12)17(18)19/h5-9,11,16H,3-4,10,15H2,1-2H3
InChIKeyKFEKRPUPWMWCLU-UHFFFAOYSA-N
XLogP2.60
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-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
3-Nitrobenzylamine
CID 122722
1-(3-Nitrophenyl)ethanamine
CID 591996
4-Nitromethylamphetamine
CID 107258
(1S)-1-(4-nitrophenyl)ethan-1-amine hydrochloride
CID 16212176
Benzenemethanamine, 3-nitro-, hydrochloride (1:1)
CID 2724030

Frequently Asked Questions

What is the IUPAC name of N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine?
The IUPAC name of N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine (CID 57101963) is N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine.
What is the SMILES notation for N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine?
The canonical SMILES for N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine is CCCC=C(NOCC(C)N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine?
The InChIKey is KFEKRPUPWMWCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-4-5-14(16-20-10-11(2)15)12-6-8-13(9-7-12)17(18)19/h5-9,11,16H,3-4,10,15H2,1-2H3.
What are the key properties of N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine?
N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine has a molecular weight of 279.34 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminopropoxy)-1-(4-nitrophenyl)pent-1-en-1-amine is sourced from PubChem (CID 57101963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).