2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine

C16H26N2O3 — CID 107820074

IUPAC2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
SMILESCCCCC(CC)CNCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N2O3/c1-3-5-6-14(4-2)13-17-11-12-21-16-9-7-15(8-10-16)18(19)20/h7-10,14,17H,3-6,11-13H2,1-2H3
InChIKeyYSOYKGIOPPZROL-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.78
Rot. Bonds11

About 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine

2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine (PubChem CID 107820074) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
PubChem CID107820074
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
SMILESCCCCC(CC)CNCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N2O3/c1-3-5-6-14(4-2)13-17-11-12-21-16-9-7-15(8-10-16)18(19)20/h7-10,14,17H,3-6,11-13H2,1-2H3
InChIKeyYSOYKGIOPPZROL-UHFFFAOYSA-N
XLogP3.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline
CID 59215593
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
1-nitro-4-octadecoxybenzene
CID 4258205
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine?
The IUPAC name of 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine (CID 107820074) is 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine.
What is the SMILES notation for 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine?
The canonical SMILES for 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine is CCCCC(CC)CNCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine?
The InChIKey is YSOYKGIOPPZROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-5-6-14(4-2)13-17-11-12-21-16-9-7-15(8-10-16)18(19)20/h7-10,14,17H,3-6,11-13H2,1-2H3.
What are the key properties of 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine?
2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine has a molecular weight of 294.39 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine is sourced from PubChem (CID 107820074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).