N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine

C14H22N2O4 — CID 2299609

IUPACN-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
SMILESCOCCNCCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-12-5-6-14(13(11-12)16(17)18)20-9-4-3-7-15-8-10-19-2/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyQDJFYJQZUFTKPZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.30
Rot. Bonds10

About N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine

N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine (PubChem CID 2299609) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
PubChem CID2299609
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
SMILESCOCCNCCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-12-5-6-14(13(11-12)16(17)18)20-9-4-3-7-15-8-10-19-2/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyQDJFYJQZUFTKPZ-UHFFFAOYSA-N
XLogP2.30
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.30
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-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2284165
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine (CID 2299609) is N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine is COCCNCCCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine?
The InChIKey is QDJFYJQZUFTKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-12-5-6-14(13(11-12)16(17)18)20-9-4-3-7-15-8-10-19-2/h5-6,11,15H,3-4,7-10H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine?
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine has a molecular weight of 282.34 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine is sourced from PubChem (CID 2299609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).