3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine

C28H42BN3O4 — CID 174055193

IUPAC3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
SMILESCN1CCC(Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1.CN1CCC(Oc2cccc(N)c2)C1
InChIInChI=1S/C17H26BNO3.C11H16N2O/c1-16(2)17(3,4)22-18(21-16)13-7-6-8-14(11-13)20-15-9-10-19(5)12-15;1-13-6-5-11(8-13)14-10-4-2-3-9(12)7-10/h6-8,11,15H,9-10,12H2,1-5H3;2-4,7,11H,5-6,8,12H2,1H3
InChIKeyDACRUCBHMOSIFT-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.42
Rot. Bonds5

About 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine

3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine (PubChem CID 174055193) has the molecular formula C28H42BN3O4 and a molecular weight of 495.47 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
PubChem CID174055193
Molecular FormulaC28H42BN3O4
Molecular Weight495.47 g/mol
Exact Mass495.33
IUPAC Name3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
SMILESCN1CCC(Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1.CN1CCC(Oc2cccc(N)c2)C1
InChIInChI=1S/C17H26BNO3.C11H16N2O/c1-16(2)17(3,4)22-18(21-16)13-7-6-8-14(11-13)20-15-9-10-19(5)12-15;1-13-6-5-11(8-13)14-10-4-2-3-9(12)7-10/h6-8,11,15H,9-10,12H2,1-5H3;2-4,7,11H,5-6,8,12H2,1H3
InChIKeyDACRUCBHMOSIFT-UHFFFAOYSA-N
XLogP3.42
TPSA69.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoropropyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine
CID 174110254
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
3-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
CID 117045727
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
CID 154669374
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 113252337
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
CID 75487022
2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 67208572
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609574
1-(3-cyclopropyloxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 140866719

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine?
The IUPAC name of 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine (CID 174055193) is 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine.
What is the SMILES notation for 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine?
The canonical SMILES for 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine is CN1CCC(Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1.CN1CCC(Oc2cccc(N)c2)C1.
What is the InChIKey of 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine?
The InChIKey is DACRUCBHMOSIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3.C11H16N2O/c1-16(2)17(3,4)22-18(21-16)13-7-6-8-14(11-13)20-15-9-10-19(5)12-15;1-13-6-5-11(8-13)14-10-4-2-3-9(12)7-10/h6-8,11,15H,9-10,12H2,1-5H3;2-4,7,11H,5-6,8,12H2,1H3.
What are the key properties of 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine?
3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine has a molecular weight of 495.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-3-yl)oxyaniline;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidine is sourced from PubChem (CID 174055193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).