N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine

C18H23N3O4 — CID 141186345

IUPACN-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine
SMILESCCC(Cc1ccccc1)NCCOc1ccc([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C18H23N3O4/c1-3-15(13-14-7-5-4-6-8-14)19-11-12-25-17-10-9-16(21(22)23)18(20-17)24-2/h4-10,15,19H,3,11-13H2,1-2H3
InChIKeyKWKFROCKQXEJQP-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.99
Rot. Bonds10

About N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine

N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine (PubChem CID 141186345) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine
PubChem CID141186345
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine
SMILESCCC(Cc1ccccc1)NCCOc1ccc([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C18H23N3O4/c1-3-15(13-14-7-5-4-6-8-14)19-11-12-25-17-10-9-16(21(22)23)18(20-17)24-2/h4-10,15,19H,3,11-13H2,1-2H3
InChIKeyKWKFROCKQXEJQP-UHFFFAOYSA-N
XLogP2.99
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.99
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-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine?
The IUPAC name of N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine (CID 141186345) is N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine.
What is the SMILES notation for N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine?
The canonical SMILES for N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine is CCC(Cc1ccccc1)NCCOc1ccc([N+](=O)[O-])c(OC)n1.
What is the InChIKey of N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine?
The InChIKey is KWKFROCKQXEJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-15(13-14-7-5-4-6-8-14)19-11-12-25-17-10-9-16(21(22)23)18(20-17)24-2/h4-10,15,19H,3,11-13H2,1-2H3.
What are the key properties of N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine?
N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine has a molecular weight of 345.40 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine is sourced from PubChem (CID 141186345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).