3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine

C13H17ClN2O3 — CID 66359421

IUPAC3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
SMILESCCC1(C)C(N)CC1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-3-13(2)11(15)7-12(13)19-10-5-4-8(14)6-9(10)16(17)18/h4-6,11-12H,3,7,15H2,1-2H3
InChIKeyAEEJANYRGXFLRO-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.14
Rot. Bonds4

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

3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine (PubChem CID 66359421) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
PubChem CID66359421
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
SMILESCCC1(C)C(N)CC1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-3-13(2)11(15)7-12(13)19-10-5-4-8(14)6-9(10)16(17)18/h4-6,11-12H,3,7,15H2,1-2H3
InChIKeyAEEJANYRGXFLRO-UHFFFAOYSA-N
XLogP3.14
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.14
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

3-(2,4-dichlorophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66357326
2-ethyl-2-methyl-3-(5-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 66357396
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66352455
3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 66367222
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344863
3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66351124
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 103484351
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 66352230
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The IUPAC name of 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine (CID 66359421) is 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine.
What is the SMILES notation for 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The canonical SMILES for 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine is CCC1(C)C(N)CC1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
The InChIKey is AEEJANYRGXFLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-13(2)11(15)7-12(13)19-10-5-4-8(14)6-9(10)16(17)18/h4-6,11-12H,3,7,15H2,1-2H3.
What are the key properties of 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine?
3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine has a molecular weight of 284.74 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine is sourced from PubChem (CID 66359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).