N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine

C15H24N2O4 — CID 106450084

IUPACN-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCOCC(C)C)c1
InChIInChI=1S/C15H24N2O4/c1-4-16-10-13-5-6-14(17(18)19)15(9-13)21-8-7-20-11-12(2)3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyINAODNFMUGRXFI-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.76
Rot. Bonds10

About N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine

N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine (PubChem CID 106450084) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
PubChem CID106450084
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC NameN-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
SMILESCCNCc1ccc([N+](=O)[O-])c(OCCOCC(C)C)c1
InChIInChI=1S/C15H24N2O4/c1-4-16-10-13-5-6-14(17(18)19)15(9-13)21-8-7-20-11-12(2)3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyINAODNFMUGRXFI-UHFFFAOYSA-N
XLogP2.76
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.76
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-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
CID 62264999
N-[[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116392
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
N-[[4-methoxy-3-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106449790
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]ethanamine
CID 62116916
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine (CID 106450084) is N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine is CCNCc1ccc([N+](=O)[O-])c(OCCOCC(C)C)c1.
What is the InChIKey of N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine?
The InChIKey is INAODNFMUGRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-16-10-13-5-6-14(17(18)19)15(9-13)21-8-7-20-11-12(2)3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine?
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine has a molecular weight of 296.37 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 106450084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).