N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine

C23H30N2O5 — CID 171342656

IUPACN-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine
SMILESO=[N+]([O-])c1ccccc1COc1ccc(OCCOCCNC2CCCCC2)cc1
InChIInChI=1S/C23H30N2O5/c26-25(27)23-9-5-4-6-19(23)18-30-22-12-10-21(11-13-22)29-17-16-28-15-14-24-20-7-2-1-3-8-20/h4-6,9-13,20,24H,1-3,7-8,14-18H2
InChIKeyZNEIWMYBWXVXIQ-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.49
Rot. Bonds12

About N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine

N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine (PubChem CID 171342656) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine
PubChem CID171342656
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC NameN-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine
SMILESO=[N+]([O-])c1ccccc1COc1ccc(OCCOCCNC2CCCCC2)cc1
InChIInChI=1S/C23H30N2O5/c26-25(27)23-9-5-4-6-19(23)18-30-22-12-10-21(11-13-22)29-17-16-28-15-14-24-20-7-2-1-3-8-20/h4-6,9-13,20,24H,1-3,7-8,14-18H2
InChIKeyZNEIWMYBWXVXIQ-UHFFFAOYSA-N
XLogP4.49
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine?
The IUPAC name of N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine (CID 171342656) is N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine?
The canonical SMILES for N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine is O=[N+]([O-])c1ccccc1COc1ccc(OCCOCCNC2CCCCC2)cc1.
What is the InChIKey of N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine?
The InChIKey is ZNEIWMYBWXVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c26-25(27)23-9-5-4-6-19(23)18-30-22-12-10-21(11-13-22)29-17-16-28-15-14-24-20-7-2-1-3-8-20/h4-6,9-13,20,24H,1-3,7-8,14-18H2.
What are the key properties of N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine?
N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine has a molecular weight of 414.50 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(2-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclohexanamine is sourced from PubChem (CID 171342656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).