N-(2-methoxyethyl)-3-nitro-5-propoxyaniline

C12H18N2O4 — CID 80723800

IUPACN-(2-methoxyethyl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCCOC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-3-5-18-12-8-10(13-4-6-17-2)7-11(9-12)14(15)16/h7-9,13H,3-6H2,1-2H3
InChIKeyDONPZQPYTREANJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.44
Rot. Bonds8

About N-(2-methoxyethyl)-3-nitro-5-propoxyaniline

N-(2-methoxyethyl)-3-nitro-5-propoxyaniline (PubChem CID 80723800) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-nitro-5-propoxyaniline
PubChem CID80723800
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-(2-methoxyethyl)-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCCOC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-3-5-18-12-8-10(13-4-6-17-2)7-11(9-12)14(15)16/h7-9,13H,3-6H2,1-2H3
InChIKeyDONPZQPYTREANJ-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
CID 106668987
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824
3-but-3-enoxy-5-nitro-N-propylaniline
CID 80860870
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
N-[2-(furan-2-yl)ethyl]-3-nitro-5-propoxyaniline
CID 80732757

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-nitro-5-propoxyaniline?
The IUPAC name of N-(2-methoxyethyl)-3-nitro-5-propoxyaniline (CID 80723800) is N-(2-methoxyethyl)-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-(2-methoxyethyl)-3-nitro-5-propoxyaniline?
The canonical SMILES for N-(2-methoxyethyl)-3-nitro-5-propoxyaniline is CCCOc1cc(NCCOC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methoxyethyl)-3-nitro-5-propoxyaniline?
The InChIKey is DONPZQPYTREANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-5-18-12-8-10(13-4-6-17-2)7-11(9-12)14(15)16/h7-9,13H,3-6H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-3-nitro-5-propoxyaniline?
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline has a molecular weight of 254.29 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80723800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).