N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine

C12H18N2O4 — CID 65369396

IUPACN-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCOCC
InChIInChI=1S/C12H18N2O4/c1-3-13-8-10-7-11(14(15)16)5-6-12(10)18-9-17-4-2/h5-7,13H,3-4,8-9H2,1-2H3
InChIKeyASPDSCQGLBIZJB-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.08
Rot. Bonds8

About N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine

N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine (PubChem CID 65369396) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
PubChem CID65369396
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCOCC
InChIInChI=1S/C12H18N2O4/c1-3-13-8-10-7-11(14(15)16)5-6-12(10)18-9-17-4-2/h5-7,13H,3-4,8-9H2,1-2H3
InChIKeyASPDSCQGLBIZJB-UHFFFAOYSA-N
XLogP2.08
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
CID 103032712
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
N-[[2-(cyclopropylmethoxymethoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 106929182
CID 88555153
CID 88555153

Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine (CID 65369396) is N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine is CCNCc1cc([N+](=O)[O-])ccc1OCOCC.
What is the InChIKey of N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine?
The InChIKey is ASPDSCQGLBIZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-13-8-10-7-11(14(15)16)5-6-12(10)18-9-17-4-2/h5-7,13H,3-4,8-9H2,1-2H3.
What are the key properties of N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine?
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine has a molecular weight of 254.29 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine is sourced from PubChem (CID 65369396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).