3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine

C14H19ClN2O3 — CID 66353129

IUPAC3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
SMILESCCC1(C)C(NC)CC1Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-14(2)12(16-3)8-13(14)20-11-7-9(17(18)19)5-6-10(11)15/h5-7,12-13,16H,4,8H2,1-3H3
InChIKeyVVHQJSJMBDXJDE-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.40
Rot. Bonds5

About 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine

3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine (PubChem CID 66353129) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
PubChem CID66353129
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
SMILESCCC1(C)C(NC)CC1Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-14(2)12(16-3)8-13(14)20-11-7-9(17(18)19)5-6-10(11)15/h5-7,12-13,16H,4,8H2,1-3H3
InChIKeyVVHQJSJMBDXJDE-UHFFFAOYSA-N
XLogP3.40
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.40
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-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66352678
3-(2,4-dichlorophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66357327
3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 103013187
3-(3,5-dichlorophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66357069
3-(2-bromo-6-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 81499335
N-ethyl-3-(2-methoxy-5-nitrophenoxy)-2,2-dimethylcyclobutan-1-amine
CID 66358965
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
3-(2-chloro-5-nitrophenoxy)cyclobutan-1-ol
CID 66345858
3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 66352213
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
3-[(5-chloro-3-pyridinyl)oxy]-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66352042
2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene
CID 66345076

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine?
The IUPAC name of 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine (CID 66353129) is 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine?
The canonical SMILES for 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine is CCC1(C)C(NC)CC1Oc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine?
The InChIKey is VVHQJSJMBDXJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-14(2)12(16-3)8-13(14)20-11-7-9(17(18)19)5-6-10(11)15/h5-7,12-13,16H,4,8H2,1-3H3.
What are the key properties of 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine?
3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine has a molecular weight of 298.77 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 66353129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).