1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine

C12H18N2O4 — CID 43383665

IUPAC1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
SMILESCCOCCOc1ccc(CNC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-3-17-6-7-18-12-5-4-10(9-13-2)8-11(12)14(15)16/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyGXOJIKXFNRVVST-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.73
Rot. Bonds8

About 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine

1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine (PubChem CID 43383665) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
PubChem CID43383665
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
SMILESCCOCCOc1ccc(CNC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-3-17-6-7-18-12-5-4-10(9-13-2)8-11(12)14(15)16/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyGXOJIKXFNRVVST-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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,N-diethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]ethanamine
CID 43277714
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
N-cyclopropyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 62625757
1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 61494997
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine (CID 43383665) is 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine is CCOCCOc1ccc(CNC)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine?
The InChIKey is GXOJIKXFNRVVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-17-6-7-18-12-5-4-10(9-13-2)8-11(12)14(15)16/h4-5,8,13H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine?
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine has a molecular weight of 254.29 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 43383665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).