3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine

C13H17ClN2O4 — CID 107943636

IUPAC3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine
SMILESCCCOC1C(N)CC1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-2-5-19-13-9(15)7-12(13)20-11-6-8(14)3-4-10(11)16(17)18/h3-4,6,9,12-13H,2,5,7,15H2,1H3
InChIKeyHILDATSHZQBCJU-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.52
Rot. Bonds6

About 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine

3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine (PubChem CID 107943636) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine
PubChem CID107943636
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine
SMILESCCCOC1C(N)CC1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-2-5-19-13-9(15)7-12(13)20-11-6-8(14)3-4-10(11)16(17)18/h3-4,6,9,12-13H,2,5,7,15H2,1H3
InChIKeyHILDATSHZQBCJU-UHFFFAOYSA-N
XLogP2.52
TPSA87.62 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 ≤ 52.52
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

3-(2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943256
3-(4-chloro-2-methylphenoxy)-2-propoxycyclobutan-1-amine
CID 107943280
3-(5-chloro-2-nitrophenoxy)cyclobutan-1-amine
CID 66352004
3-(2-methyl-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943559
3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943905
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
2-ethoxy-3-(4-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 104676428
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
CID 104676585
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol
CID 107942567
2,4-dichloro-1-(3-chloro-2-propoxycyclobutyl)oxybenzene
CID 114018893

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine?
The IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine (CID 107943636) is 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine.
What is the SMILES notation for 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine?
The canonical SMILES for 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine is CCCOC1C(N)CC1Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine?
The InChIKey is HILDATSHZQBCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-2-5-19-13-9(15)7-12(13)20-11-6-8(14)3-4-10(11)16(17)18/h3-4,6,9,12-13H,2,5,7,15H2,1H3.
What are the key properties of 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine?
3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine has a molecular weight of 300.74 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine is sourced from PubChem (CID 107943636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).