2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine

C18H30N2O4 — CID 69091522

IUPAC2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
SMILESCOC(C)(C)C.O=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C13H18N2O3.C5H12O/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14;1-5(2,3)6-4/h4-7H,1-3,8-11H2;1-4H3
InChIKeyCKHPRTHOCCEDRC-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.89
Rot. Bonds6

About 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine

2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine (PubChem CID 69091522) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
PubChem CID69091522
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
SMILESCOC(C)(C)C.O=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C13H18N2O3.C5H12O/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14;1-5(2,3)6-4/h4-7H,1-3,8-11H2;1-4H3
InChIKeyCKHPRTHOCCEDRC-UHFFFAOYSA-N
XLogP3.89
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine
CID 11271755
1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one
CID 38896173
2-methyl-1-[4-(4-nitrophenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 21396228
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methoxy-2-methylpropanamide
CID 100692930

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine?
The IUPAC name of 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine (CID 69091522) is 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine?
The canonical SMILES for 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine is COC(C)(C)C.O=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine?
The InChIKey is CKHPRTHOCCEDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C5H12O/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14;1-5(2,3)6-4/h4-7H,1-3,8-11H2;1-4H3.
What are the key properties of 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine?
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine has a molecular weight of 338.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 69091522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).