1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine

C11H18N2O3 — CID 70210038

IUPAC1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
SMILESCCOCc1ccc([N+](=O)[O-])cc1.CNC
InChIInChI=1S/C9H11NO3.C2H7N/c1-2-13-7-8-3-5-9(6-4-8)10(11)12;1-3-2/h3-6H,2,7H2,1H3;3H,1-2H3
InChIKeyXRXYXNQJAFEBHK-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.97
Rot. Bonds4

About 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine

1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine (PubChem CID 70210038) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine.

Molecular Properties

Compound Name1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
PubChem CID70210038
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
SMILESCCOCc1ccc([N+](=O)[O-])cc1.CNC
InChIInChI=1S/C9H11NO3.C2H7N/c1-2-13-7-8-3-5-9(6-4-8)10(11)12;1-3-2/h3-6H,2,7H2,1H3;3H,1-2H3
InChIKeyXRXYXNQJAFEBHK-UHFFFAOYSA-N
XLogP1.97
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141
azane;1-ethyl-4-nitrobenzene
CID 19043225
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
1-(2-bromo-4-ethoxybutyl)-4-nitrobenzene
CID 63017996
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one
CID 21323877
(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146
ethane;1-nitro-4-propylbenzene
CID 123575523
N-[2-bromo-1-[(4-nitrophenyl)methoxy]ethyl]formamide
CID 88674721
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine?
The IUPAC name of 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine (CID 70210038) is 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine.
What is the SMILES notation for 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine?
The canonical SMILES for 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine is CCOCc1ccc([N+](=O)[O-])cc1.CNC.
What is the InChIKey of 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine?
The InChIKey is XRXYXNQJAFEBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C2H7N/c1-2-13-7-8-3-5-9(6-4-8)10(11)12;1-3-2/h3-6H,2,7H2,1H3;3H,1-2H3.
What are the key properties of 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine?
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine has a molecular weight of 226.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine is sourced from PubChem (CID 70210038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).