N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine

C18H21N3O2 — CID 78356817

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
SMILESc1ccc(C2NNCC2CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21N3O2/c1-2-4-14(5-3-1)18-15(11-20-21-18)10-19-9-13-6-7-16-17(8-13)23-12-22-16/h1-8,15,18-21H,9-12H2
InChIKeyLAYKUMDVKPHBIV-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.97
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine (PubChem CID 78356817) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
PubChem CID78356817
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
SMILESc1ccc(C2NNCC2CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21N3O2/c1-2-4-14(5-3-1)18-15(11-20-21-18)10-19-9-13-6-7-16-17(8-13)23-12-22-16/h1-8,15,18-21H,9-12H2
InChIKeyLAYKUMDVKPHBIV-UHFFFAOYSA-N
XLogP1.97
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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]-3-(2-fluorophenoxy)propan-1-amine;hydrochloride
CID 52986592
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 52989636
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
CID 52991223
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 98130164
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
2-methoxy-N-[(3-phenylpyrazolidin-4-yl)methyl]ethanamine
CID 75266458
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
2-[(3-phenylpyrazolidin-4-yl)methylamino]acetamide
CID 78339992
(2S,3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylpiperidin-3-amine
CID 57162412
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine (CID 78356817) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine is c1ccc(C2NNCC2CNCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine?
The InChIKey is LAYKUMDVKPHBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-4-14(5-3-1)18-15(11-20-21-18)10-19-9-13-6-7-16-17(8-13)23-12-22-16/h1-8,15,18-21H,9-12H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine has a molecular weight of 311.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine is sourced from PubChem (CID 78356817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).