tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline

C16H27N3O3 — CID 159836584

IUPACtert-butyl formate;2-methoxy-5-piperazin-1-ylaniline
SMILESCC(C)(C)OC=O.COc1ccc(N2CCNCC2)cc1N
InChIInChI=1S/C11H17N3O.C5H10O2/c1-15-11-3-2-9(8-10(11)12)14-6-4-13-5-7-14;1-5(2,3)7-4-6/h2-3,8,13H,4-7,12H2,1H3;4H,1-3H3
InChIKeyNODNZQQLWBJGTI-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.64
Rot. Bonds3

About tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline

tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline (PubChem CID 159836584) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline.

Molecular Properties

Compound Nametert-butyl formate;2-methoxy-5-piperazin-1-ylaniline
PubChem CID159836584
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl formate;2-methoxy-5-piperazin-1-ylaniline
SMILESCC(C)(C)OC=O.COc1ccc(N2CCNCC2)cc1N
InChIInChI=1S/C11H17N3O.C5H10O2/c1-15-11-3-2-9(8-10(11)12)14-6-4-13-5-7-14;1-5(2,3)7-4-6/h2-3,8,13H,4-7,12H2,1H3;4H,1-3H3
InChIKeyNODNZQQLWBJGTI-UHFFFAOYSA-N
XLogP1.64
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;4-piperazin-1-ylbenzaldehyde
CID 175192422
tert-butyl formate;6-piperazin-1-yl-1H-indole
CID 175263131
tert-butyl formate;1-(3-iodophenyl)piperazine
CID 159699991
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
CID 174928802
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518
tert-butyl formate;4-piperazin-1-ylpyridin-3-amine
CID 174601786
4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
CID 123559736
tert-butyl formate;3-ethyl-6-piperazin-1-yl-2H-indazole
CID 159945137
2-methylsulfonyl-5-piperazin-1-ylaniline
CID 86607660
tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline
CID 157133400

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline?
The IUPAC name of tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline (CID 159836584) is tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline.
What is the SMILES notation for tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline?
The canonical SMILES for tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline is CC(C)(C)OC=O.COc1ccc(N2CCNCC2)cc1N.
What is the InChIKey of tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline?
The InChIKey is NODNZQQLWBJGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.C5H10O2/c1-15-11-3-2-9(8-10(11)12)14-6-4-13-5-7-14;1-5(2,3)7-4-6/h2-3,8,13H,4-7,12H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline?
tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline has a molecular weight of 309.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline is sourced from PubChem (CID 159836584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).