N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine

C21H26N2O2 — CID 113255830

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine
SMILESCC(NC1CC(C)N(Cc2ccccc2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O2/c1-15-10-19(13-23(15)12-17-6-4-3-5-7-17)22-16(2)18-8-9-20-21(11-18)25-14-24-20/h3-9,11,15-16,19,22H,10,12-14H2,1-2H3
InChIKeyFMXLGODCOLSTJQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.73
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine (PubChem CID 113255830) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine
PubChem CID113255830
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine
SMILESCC(NC1CC(C)N(Cc2ccccc2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O2/c1-15-10-19(13-23(15)12-17-6-4-3-5-7-17)22-16(2)18-8-9-20-21(11-18)25-14-24-20/h3-9,11,15-16,19,22H,10,12-14H2,1-2H3
InChIKeyFMXLGODCOLSTJQ-UHFFFAOYSA-N
XLogP3.73
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethylpiperidin-4-amine
CID 43689424
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethylpiperidin-3-amine
CID 61171729
1-N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexane-1,3-diamine
CID 79458936
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 55501486
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone
CID 43434024
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine (CID 113255830) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine is CC(NC1CC(C)N(Cc2ccccc2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine?
The InChIKey is FMXLGODCOLSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-10-19(13-23(15)12-17-6-4-3-5-7-17)22-16(2)18-8-9-20-21(11-18)25-14-24-20/h3-9,11,15-16,19,22H,10,12-14H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine has a molecular weight of 338.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-5-methylpyrrolidin-3-amine is sourced from PubChem (CID 113255830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).