N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine

C14H22N2O4 — CID 104647008

IUPACN-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCCCOC)c1
InChIInChI=1S/C14H22N2O4/c1-3-15-11-12-6-7-13(16(17)18)14(10-12)20-9-5-4-8-19-2/h6-7,10,15H,3-5,8-9,11H2,1-2H3
InChIKeyHEUXFJCYHYEULB-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.51
Rot. Bonds10

About N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine

N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine (PubChem CID 104647008) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
PubChem CID104647008
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCCCOC)c1
InChIInChI=1S/C14H22N2O4/c1-3-15-11-12-6-7-13(16(17)18)14(10-12)20-9-5-4-8-19-2/h6-7,10,15H,3-5,8-9,11H2,1-2H3
InChIKeyHEUXFJCYHYEULB-UHFFFAOYSA-N
XLogP2.51
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
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

N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 114471629
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine (CID 104647008) is N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine is CCNCc1ccc([N+](=O)[O-])c(OCCCCOC)c1.
What is the InChIKey of N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine?
The InChIKey is HEUXFJCYHYEULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-15-11-12-6-7-13(16(17)18)14(10-12)20-9-5-4-8-19-2/h6-7,10,15H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine?
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine has a molecular weight of 282.34 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 104647008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).