N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine

C23H27NO2 — CID 67857310

IUPACN-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine
SMILESCN(Cc1ccccc1)CC1CC2c3ccccc3[C@@H]1CC21OCCO1
InChIInChI=1S/C23H27NO2/c1-24(15-17-7-3-2-4-8-17)16-18-13-22-20-10-6-5-9-19(20)21(18)14-23(22)25-11-12-26-23/h2-10,18,21-22H,11-16H2,1H3/t18?,21-,22?/m1/s1
InChIKeyXHWOWPUTTKNBCV-NFOQDIRWSA-N
MW349.47 g/mol
LogP4.15
Rot. Bonds4

About N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine

N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine (PubChem CID 67857310) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine
PubChem CID67857310
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC NameN-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine
SMILESCN(Cc1ccccc1)CC1CC2c3ccccc3[C@@H]1CC21OCCO1
InChIInChI=1S/C23H27NO2/c1-24(15-17-7-3-2-4-8-17)16-18-13-22-20-10-6-5-9-19(20)21(18)14-23(22)25-11-12-26-23/h2-10,18,21-22H,11-16H2,1H3/t18?,21-,22?/m1/s1
InChIKeyXHWOWPUTTKNBCV-NFOQDIRWSA-N
XLogP4.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine?
The IUPAC name of N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine (CID 67857310) is N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine.
What is the SMILES notation for N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine?
The canonical SMILES for N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine is CN(Cc1ccccc1)CC1CC2c3ccccc3[C@@H]1CC21OCCO1.
What is the InChIKey of N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine?
The InChIKey is XHWOWPUTTKNBCV-NFOQDIRWSA-N. The full InChI is InChI=1S/C23H27NO2/c1-24(15-17-7-3-2-4-8-17)16-18-13-22-20-10-6-5-9-19(20)21(18)14-23(22)25-11-12-26-23/h2-10,18,21-22H,11-16H2,1H3/t18?,21-,22?/m1/s1.
What are the key properties of N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine?
N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine has a molecular weight of 349.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[(8'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]methanamine is sourced from PubChem (CID 67857310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).