4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline

C21H29N3O — CID 23453797

IUPAC4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline
SMILESCC1(c2ccc(N)cc2)C2CCC(C2)C12CCC(N1CCOCC1)=N2
InChIInChI=1S/C21H29N3O/c1-20(15-4-6-18(22)7-5-15)16-2-3-17(14-16)21(20)9-8-19(23-21)24-10-12-25-13-11-24/h4-7,16-17H,2-3,8-14,22H2,1H3
InChIKeyNUHNPEBSMWYPQK-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.22
Rot. Bonds1

About 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline

4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline (PubChem CID 23453797) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline.

Molecular Properties

Compound Name4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline
PubChem CID23453797
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline
SMILESCC1(c2ccc(N)cc2)C2CCC(C2)C12CCC(N1CCOCC1)=N2
InChIInChI=1S/C21H29N3O/c1-20(15-4-6-18(22)7-5-15)16-2-3-17(14-16)21(20)9-8-19(23-21)24-10-12-25-13-11-24/h4-7,16-17H,2-3,8-14,22H2,1H3
InChIKeyNUHNPEBSMWYPQK-UHFFFAOYSA-N
XLogP3.22
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline?
The IUPAC name of 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline (CID 23453797) is 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline.
What is the SMILES notation for 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline?
The canonical SMILES for 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline is CC1(c2ccc(N)cc2)C2CCC(C2)C12CCC(N1CCOCC1)=N2.
What is the InChIKey of 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline?
The InChIKey is NUHNPEBSMWYPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-20(15-4-6-18(22)7-5-15)16-2-3-17(14-16)21(20)9-8-19(23-21)24-10-12-25-13-11-24/h4-7,16-17H,2-3,8-14,22H2,1H3.
What are the key properties of 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline?
4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline has a molecular weight of 339.48 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2'-methyl-5-morpholin-4-ylspiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]-2'-yl)aniline is sourced from PubChem (CID 23453797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).