cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide

C20H32Br2N2O2 — CID 14771481

IUPACcis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide
SMILESBr.Br.CN(CCc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C20H30N2O2.2BrH/c1-21(13-10-16-8-9-19-20(14-16)24-15-23-19)17-6-2-3-7-18(17)22-11-4-5-12-22;;/h8-9,14,17-18H,2-7,10-13,15H2,1H3;2*1H/t17-,18+;;/m1../s1
InChIKeyFSPYCUUUEDUVPE-WCRQIBMVSA-N
MW492.30 g/mol
LogP4.45
Rot. Bonds5

About cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide

cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide (PubChem CID 14771481) has the molecular formula C20H32Br2N2O2 and a molecular weight of 492.30 g/mol. Its IUPAC name is cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide
PubChem CID14771481
Molecular FormulaC20H32Br2N2O2
Molecular Weight492.30 g/mol
Exact Mass490.08
IUPAC Namecis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide
SMILESBr.Br.CN(CCc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C20H30N2O2.2BrH/c1-21(13-10-16-8-9-19-20(14-16)24-15-23-19)17-6-2-3-7-18(17)22-11-4-5-12-22;;/h8-9,14,17-18H,2-7,10-13,15H2,1H3;2*1H/t17-,18+;;/m1../s1
InChIKeyFSPYCUUUEDUVPE-WCRQIBMVSA-N
XLogP4.45
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
CID 100857771
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
N-[2-(3,4-dichlorophenyl)ethyl]-N-ethyl-2-pyrrolidin-1-ylcyclohexan-1-amine
CID 18930461
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
CID 118752966
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide?
The IUPAC name of cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide (CID 14771481) is cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide.
What is the SMILES notation for cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide?
The canonical SMILES for cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide is Br.Br.CN(CCc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide?
The InChIKey is FSPYCUUUEDUVPE-WCRQIBMVSA-N. The full InChI is InChI=1S/C20H30N2O2.2BrH/c1-21(13-10-16-8-9-19-20(14-16)24-15-23-19)17-6-2-3-7-18(17)22-11-4-5-12-22;;/h8-9,14,17-18H,2-7,10-13,15H2,1H3;2*1H/t17-,18+;;/m1../s1.
What are the key properties of cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide?
cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide has a molecular weight of 492.30 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide is sourced from PubChem (CID 14771481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).