5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine

C21H25BrN2O2 — CID 146515361

IUPAC5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine
SMILESCC1(C)CCC(c2cc(OCc3ccccc3)c3c(c2Br)CCO3)N1N
InChIInChI=1S/C21H25BrN2O2/c1-21(2)10-8-17(24(21)23)16-12-18(20-15(19(16)22)9-11-25-20)26-13-14-6-4-3-5-7-14/h3-7,12,17H,8-11,13,23H2,1-2H3
InChIKeyHTALONNWCJMPAN-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.75
Rot. Bonds4

About 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine

5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine (PubChem CID 146515361) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine.

Molecular Properties

Compound Name5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine
PubChem CID146515361
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine
SMILESCC1(C)CCC(c2cc(OCc3ccccc3)c3c(c2Br)CCO3)N1N
InChIInChI=1S/C21H25BrN2O2/c1-21(2)10-8-17(24(21)23)16-12-18(20-15(19(16)22)9-11-25-20)26-13-14-6-4-3-5-7-14/h3-7,12,17H,8-11,13,23H2,1-2H3
InChIKeyHTALONNWCJMPAN-UHFFFAOYSA-N
XLogP4.75
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine
CID 135290299
2,2-dimethyl-1-nitroso-5-(7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
CID 146515899
5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine
CID 135296695
5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135297112
2-(2-bromo-5-methoxy-3-phenylmethoxyphenyl)-1,3-dioxane
CID 15127298
6-(chloromethyl)-5-iodo-8-phenylmethoxy-3,4-dihydro-2H-chromene
CID 175163587
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine
CID 22924630
ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate
CID 22364456
5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidine
CID 135290304
ethyl 4-oxo-12-phenylmethoxy-8-propan-2-yl-14-oxa-7,8-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,5,10,12-pentaene-5-carboxylate
CID 146515253
(4S)-8-phenylmethoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 99499848

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine?
The IUPAC name of 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine (CID 146515361) is 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine.
What is the SMILES notation for 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine?
The canonical SMILES for 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine is CC1(C)CCC(c2cc(OCc3ccccc3)c3c(c2Br)CCO3)N1N.
What is the InChIKey of 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine?
The InChIKey is HTALONNWCJMPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-21(2)10-8-17(24(21)23)16-12-18(20-15(19(16)22)9-11-25-20)26-13-14-6-4-3-5-7-14/h3-7,12,17H,8-11,13,23H2,1-2H3.
What are the key properties of 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine?
5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine has a molecular weight of 417.35 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine is sourced from PubChem (CID 146515361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).