2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine

C23H30N2O — CID 11824300

IUPAC2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine
SMILESCNCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C23H30N2O/c1-24-14-11-21-17-20-9-5-6-10-22(20)23(26-21)12-15-25(16-13-23)18-19-7-3-2-4-8-19/h2-10,21,24H,11-18H2,1H3
InChIKeyGEINFTMBZZZXQR-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.73
Rot. Bonds5

About 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine

2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine (PubChem CID 11824300) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine
PubChem CID11824300
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine
SMILESCNCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C23H30N2O/c1-24-14-11-21-17-20-9-5-6-10-22(20)23(26-21)12-15-25(16-13-23)18-19-7-3-2-4-8-19/h2-10,21,24H,11-18H2,1H3
InChIKeyGEINFTMBZZZXQR-UHFFFAOYSA-N
XLogP3.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine?
The IUPAC name of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine (CID 11824300) is 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine is CNCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine?
The InChIKey is GEINFTMBZZZXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-24-14-11-21-17-20-9-5-6-10-22(20)23(26-21)12-15-25(16-13-23)18-19-7-3-2-4-8-19/h2-10,21,24H,11-18H2,1H3.
What are the key properties of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine?
2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine has a molecular weight of 350.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine is sourced from PubChem (CID 11824300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).