3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine

C13H17ClN2O4 — CID 104674795

IUPAC3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine
SMILESCCNC1CC(Oc2ccc([N+](=O)[O-])c(Cl)c2)C1OC
InChIInChI=1S/C13H17ClN2O4/c1-3-15-10-7-12(13(10)19-2)20-8-4-5-11(16(17)18)9(14)6-8/h4-6,10,12-13,15H,3,7H2,1-2H3
InChIKeyLOHWPCLTHUJEED-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.39
Rot. Bonds6

About 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine

3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine (PubChem CID 104674795) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine
PubChem CID104674795
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine
SMILESCCNC1CC(Oc2ccc([N+](=O)[O-])c(Cl)c2)C1OC
InChIInChI=1S/C13H17ClN2O4/c1-3-15-10-7-12(13(10)19-2)20-8-4-5-11(16(17)18)9(14)6-8/h4-6,10,12-13,15H,3,7H2,1-2H3
InChIKeyLOHWPCLTHUJEED-UHFFFAOYSA-N
XLogP2.39
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.39
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'}

Analyze 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-methoxy-3-(3-methyl-4-nitrophenoxy)cyclobutan-1-amine
CID 104674218
N-ethyl-2-methoxy-3-(4-methylphenoxy)cyclobutan-1-amine
CID 113439757
2-methoxy-3-(3-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 104674385
3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 66352213
2-methoxy-3-(5-methoxy-2-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 102703835
2-chloro-4-(3-chloro-2-ethyl-2-methylcyclobutyl)oxy-1-nitrobenzene
CID 66343707
3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one
CID 66366433
3-(3,4-difluorophenoxy)-2-ethoxy-N-ethylcyclobutan-1-amine
CID 104676375
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
4-(3-bromo-2-methoxycyclobutyl)oxy-1-methyl-2-nitrobenzene
CID 114252636
2-ethoxy-N-ethyl-3-(2-methyl-3-nitrophenoxy)cyclobutan-1-amine
CID 104676361
N-ethyl-2-methoxy-3-quinolin-3-yloxycyclobutan-1-amine
CID 107388346

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine?
The IUPAC name of 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine (CID 104674795) is 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine?
The canonical SMILES for 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine is CCNC1CC(Oc2ccc([N+](=O)[O-])c(Cl)c2)C1OC.
What is the InChIKey of 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine?
The InChIKey is LOHWPCLTHUJEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-15-10-7-12(13(10)19-2)20-8-4-5-11(16(17)18)9(14)6-8/h4-6,10,12-13,15H,3,7H2,1-2H3.
What are the key properties of 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine?
3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine has a molecular weight of 300.74 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-nitrophenoxy)-N-ethyl-2-methoxycyclobutan-1-amine is sourced from PubChem (CID 104674795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).