N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride

C20H25ClFN3O3 — CID 52986592

IUPACN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride
SMILESCl.Fc1ccccc1OCCCNCC1CNNC1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24FN3O3.ClH/c21-16-4-1-2-5-17(16)25-9-3-8-22-11-15-12-23-24-20(15)14-6-7-18-19(10-14)27-13-26-18;/h1-2,4-7,10,15,20,22-24H,3,8-9,11-13H2;1H
InChIKeyCGCJXZIMORTRNG-UHFFFAOYSA-N
MW409.89 g/mol
LogP2.80
Rot. Bonds8

About N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride

N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride (PubChem CID 52986592) has the molecular formula C20H25ClFN3O3 and a molecular weight of 409.89 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride
PubChem CID52986592
Molecular FormulaC20H25ClFN3O3
Molecular Weight409.89 g/mol
Exact Mass409.16
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride
SMILESCl.Fc1ccccc1OCCCNCC1CNNC1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24FN3O3.ClH/c21-16-4-1-2-5-17(16)25-9-3-8-22-11-15-12-23-24-20(15)14-6-7-18-19(10-14)27-13-26-18;/h1-2,4-7,10,15,20,22-24H,3,8-9,11-13H2;1H
InChIKeyCGCJXZIMORTRNG-UHFFFAOYSA-N
XLogP2.80
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
CID 78356817
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 52986589
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 52991221
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
CID 52991223
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 52989636
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine
CID 47052274
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 74774993
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide
CID 51565515
N-[(3-fluorophenyl)methyl]-1-[3-(4-fluorophenyl)pyrazolidin-4-yl]methanamine;hydrochloride
CID 52986379
3-(2-methylpropoxy)-N-[(3-phenylpyrazolidin-4-yl)methyl]propan-1-amine
CID 76873711
4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 74588363
2-methoxy-N-[(3-phenylpyrazolidin-4-yl)methyl]ethanamine
CID 75266458

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride (CID 52986592) is N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride is Cl.Fc1ccccc1OCCCNCC1CNNC1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride?
The InChIKey is CGCJXZIMORTRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3.ClH/c21-16-4-1-2-5-17(16)25-9-3-8-22-11-15-12-23-24-20(15)14-6-7-18-19(10-14)27-13-26-18;/h1-2,4-7,10,15,20,22-24H,3,8-9,11-13H2;1H.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride?
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride has a molecular weight of 409.89 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 52986592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).