1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine

C14H20N2O4 — CID 80743587

IUPAC1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
SMILESCCOc1cc(OC2CC(CNC)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-3-19-12-6-11(16(17)18)7-14(8-12)20-13-4-10(5-13)9-15-2/h6-8,10,13,15H,3-5,9H2,1-2H3
InChIKeyHRAZCMIMFFANOY-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.37
Rot. Bonds7

About 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine

1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine (PubChem CID 80743587) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
PubChem CID80743587
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
SMILESCCOc1cc(OC2CC(CNC)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-3-19-12-6-11(16(17)18)7-14(8-12)20-13-4-10(5-13)9-15-2/h6-8,10,13,15H,3-5,9H2,1-2H3
InChIKeyHRAZCMIMFFANOY-UHFFFAOYSA-N
XLogP2.37
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
CID 112649718
[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine
CID 80742979
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 69079422
N-methyl-1-[3-[(5-methyl-4-nitro-2-pyridinyl)oxy]cyclobutyl]methanamine
CID 83271843
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
CID 112649717
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine (CID 80743587) is 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine is CCOc1cc(OC2CC(CNC)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine?
The InChIKey is HRAZCMIMFFANOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-19-12-6-11(16(17)18)7-14(8-12)20-13-4-10(5-13)9-15-2/h6-8,10,13,15H,3-5,9H2,1-2H3.
What are the key properties of 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine?
1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine has a molecular weight of 280.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine is sourced from PubChem (CID 80743587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).