2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole

C17H25NO — CID 10753792

IUPAC2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole
SMILESCOc1cccc(C2CC3CCCCCC3N2C)c1
InChIInChI=1S/C17H25NO/c1-18-16-10-5-3-4-7-14(16)12-17(18)13-8-6-9-15(11-13)19-2/h6,8-9,11,14,16-17H,3-5,7,10,12H2,1-2H3
InChIKeyOAROPXYYZMLXLX-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.02
Rot. Bonds2

About 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole

2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole (PubChem CID 10753792) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole
PubChem CID10753792
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole
SMILESCOc1cccc(C2CC3CCCCCC3N2C)c1
InChIInChI=1S/C17H25NO/c1-18-16-10-5-3-4-7-14(16)12-17(18)13-8-6-9-15(11-13)19-2/h6,8-9,11,14,16-17H,3-5,7,10,12H2,1-2H3
InChIKeyOAROPXYYZMLXLX-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole with MolForge

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Related Compounds

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CID 154523461
3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol
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(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
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CID 3030189
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CID 67692830
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
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CID 14361742
1-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol
CID 45242464
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CID 95716440
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CID 121209485

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole?
The IUPAC name of 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole (CID 10753792) is 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole?
The canonical SMILES for 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole is COc1cccc(C2CC3CCCCCC3N2C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole?
The InChIKey is OAROPXYYZMLXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-18-16-10-5-3-4-7-14(16)12-17(18)13-8-6-9-15(11-13)19-2/h6,8-9,11,14,16-17H,3-5,7,10,12H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole?
2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole has a molecular weight of 259.39 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole is sourced from PubChem (CID 10753792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).