N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine

C11H13ClN2O3 — CID 29015244

IUPACN-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(OCCNC2CC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c12-10-7-9(14(15)16)3-4-11(10)17-6-5-13-8-1-2-8/h3-4,7-8,13H,1-2,5-6H2
InChIKeyYUFFHMIAERETSQ-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.38
Rot. Bonds6

About N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine

N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine (PubChem CID 29015244) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine
PubChem CID29015244
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(OCCNC2CC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c12-10-7-9(14(15)16)3-4-11(10)17-6-5-13-8-1-2-8/h3-4,7-8,13H,1-2,5-6H2
InChIKeyYUFFHMIAERETSQ-UHFFFAOYSA-N
XLogP2.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
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N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
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2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
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CID 52617910
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine
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N-[3-(2-chloro-4-fluorophenoxy)propyl]cyclopentanamine
CID 62598567
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
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CID 104693422

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine?
The IUPAC name of N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine (CID 29015244) is N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine?
The canonical SMILES for N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine is O=[N+]([O-])c1ccc(OCCNC2CC2)c(Cl)c1.
What is the InChIKey of N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine?
The InChIKey is YUFFHMIAERETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-10-7-9(14(15)16)3-4-11(10)17-6-5-13-8-1-2-8/h3-4,7-8,13H,1-2,5-6H2.
What are the key properties of N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine?
N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine has a molecular weight of 256.69 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine is sourced from PubChem (CID 29015244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).