N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine

C19H22N4O3 — CID 90798498

IUPACN,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine
SMILESCCN(CC)CCOc1cc([N+](=O)[O-])ccc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C19H22N4O3/c1-3-22(4-2)9-10-26-19-12-16(23(24)25)6-7-17(19)14-5-8-18-15(11-14)13-20-21-18/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyMIUJZWGPFNFOJH-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.86
Rot. Bonds8

About N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine

N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine (PubChem CID 90798498) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine
PubChem CID90798498
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine
SMILESCCN(CC)CCOc1cc([N+](=O)[O-])ccc1-c1ccc2[nH]ncc2c1
InChIInChI=1S/C19H22N4O3/c1-3-22(4-2)9-10-26-19-12-16(23(24)25)6-7-17(19)14-5-8-18-15(11-14)13-20-21-18/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyMIUJZWGPFNFOJH-UHFFFAOYSA-N
XLogP3.86
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine (CID 90798498) is N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine is CCN(CC)CCOc1cc([N+](=O)[O-])ccc1-c1ccc2[nH]ncc2c1.
What is the InChIKey of N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine?
The InChIKey is MIUJZWGPFNFOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-22(4-2)9-10-26-19-12-16(23(24)25)6-7-17(19)14-5-8-18-15(11-14)13-20-21-18/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,20,21).
What are the key properties of N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine?
N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine has a molecular weight of 354.41 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-(1H-indazol-5-yl)-5-nitrophenoxy]ethanamine is sourced from PubChem (CID 90798498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).