2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine

C16H21NO2 — CID 168896110

IUPAC2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine
SMILESCNC(Cc1ccc2c(c1)OCO2)C1CC=CCC1
InChIInChI=1S/C16H21NO2/c1-17-14(13-5-3-2-4-6-13)9-12-7-8-15-16(10-12)19-11-18-15/h2-3,7-8,10,13-14,17H,4-6,9,11H2,1H3
InChIKeyGWAKXBPGHDPCCO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.90
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine

2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine (PubChem CID 168896110) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine
PubChem CID168896110
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine
SMILESCNC(Cc1ccc2c(c1)OCO2)C1CC=CCC1
InChIInChI=1S/C16H21NO2/c1-17-14(13-5-3-2-4-6-13)9-12-7-8-15-16(10-12)19-11-18-15/h2-3,7-8,10,13-14,17H,4-6,9,11H2,1H3
InChIKeyGWAKXBPGHDPCCO-UHFFFAOYSA-N
XLogP2.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-methyl-1-pyrrolidin-3-ylethanamine
CID 68690965
2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine
CID 168896187
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine
CID 53412236
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine
CID 168896172
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 78801154
3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine
CID 59668159
2-(1,3-benzodioxol-5-yl)-1-(1-bicyclo[2.1.0]pentanyl)-N-methylethanamine
CID 168896033
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932367
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]cyclobutanamine
CID 170759950

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine (CID 168896110) is 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine is CNC(Cc1ccc2c(c1)OCO2)C1CC=CCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine?
The InChIKey is GWAKXBPGHDPCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-14(13-5-3-2-4-6-13)9-12-7-8-15-16(10-12)19-11-18-15/h2-3,7-8,10,13-14,17H,4-6,9,11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine?
2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine has a molecular weight of 259.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine is sourced from PubChem (CID 168896110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).