N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C18H24N2O2 — CID 11943580

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N2O2/c1-2-14-11-20-6-5-15(14)8-16(20)10-19-9-13-3-4-17-18(7-13)22-12-21-17/h2-4,7,14-16,19H,1,5-6,8-12H2/t14-,15-,16+/m0/s1
InChIKeyOPCDCBPEDCHFNG-HRCADAONSA-N
MW300.40 g/mol
LogP2.40
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 11943580) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID11943580
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N2O2/c1-2-14-11-20-6-5-15(14)8-16(20)10-19-9-13-3-4-17-18(7-13)22-12-21-17/h2-4,7,14-16,19H,1,5-6,8-12H2/t14-,15-,16+/m0/s1
InChIKeyOPCDCBPEDCHFNG-HRCADAONSA-N
XLogP2.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897058
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 98130164
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115688251
6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148712
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 11943580) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is OPCDCBPEDCHFNG-HRCADAONSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-2-14-11-20-6-5-15(14)8-16(20)10-19-9-13-3-4-17-18(7-13)22-12-21-17/h2-4,7,14-16,19H,1,5-6,8-12H2/t14-,15-,16+/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 300.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 11943580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).