N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine

C15H19NO2 — CID 53412236

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine
SMILESCN(Cc1ccc2c(c1)OCO2)C1CC=CCC1
InChIInChI=1S/C15H19NO2/c1-16(13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)18-11-17-14/h2-3,7-9,13H,4-6,10-11H2,1H3
InChIKeySMSMEWSBUSSHPM-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.96
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine (PubChem CID 53412236) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine
PubChem CID53412236
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine
SMILESCN(Cc1ccc2c(c1)OCO2)C1CC=CCC1
InChIInChI=1S/C15H19NO2/c1-16(13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)18-11-17-14/h2-3,7-9,13H,4-6,10-11H2,1H3
InChIKeySMSMEWSBUSSHPM-UHFFFAOYSA-N
XLogP2.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 78801154
N-(1,3-benzodioxol-5-ylmethyl)-N-methylazetidin-3-amine
CID 66188232
2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine
CID 168896110
1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine
CID 142814921
3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]piperidine-2,6-dione
CID 130431885
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine (CID 53412236) is N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine is CN(Cc1ccc2c(c1)OCO2)C1CC=CCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine?
The InChIKey is SMSMEWSBUSSHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16(13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)18-11-17-14/h2-3,7-9,13H,4-6,10-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine has a molecular weight of 245.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine is sourced from PubChem (CID 53412236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).