N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine

C17H25N3O3 — CID 52991223

IUPACN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
SMILESc1cc2c(cc1C1NNCC1CNCCC1CCCO1)OCO2
InChIInChI=1S/C17H25N3O3/c1-2-14(21-7-1)5-6-18-9-13-10-19-20-17(13)12-3-4-15-16(8-12)23-11-22-15/h3-4,8,13-14,17-20H,1-2,5-7,9-11H2
InChIKeyJYDAWQUKEBPNBT-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.34
Rot. Bonds6

About N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine

N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 52991223) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID52991223
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
SMILESc1cc2c(cc1C1NNCC1CNCCC1CCCO1)OCO2
InChIInChI=1S/C17H25N3O3/c1-2-14(21-7-1)5-6-18-9-13-10-19-20-17(13)12-3-4-15-16(8-12)23-11-22-15/h3-4,8,13-14,17-20H,1-2,5-7,9-11H2
InChIKeyJYDAWQUKEBPNBT-UHFFFAOYSA-N
XLogP1.34
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.34
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

1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 52991221
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 52986589
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpyrazolidin-4-yl)methanamine
CID 78356817
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-(1-methylimidazol-2-yl)sulfanylethanamine
CID 74774993
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 74588363
N-[(4-methylpyrrolidin-3-yl)methyl]-2-(oxolan-2-yl)ethanamine
CID 63714544
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
(4S)-4-(1,3-benzodioxol-5-yl)-6-[[(2S)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548320
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylmethanamine
CID 74416124
N-(azocan-2-ylmethyl)-2-(oxolan-2-yl)ethanamine
CID 114240359

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine (CID 52991223) is N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine is c1cc2c(cc1C1NNCC1CNCCC1CCCO1)OCO2.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is JYDAWQUKEBPNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-14(21-7-1)5-6-18-9-13-10-19-20-17(13)12-3-4-15-16(8-12)23-11-22-15/h3-4,8,13-14,17-20H,1-2,5-7,9-11H2.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine?
N-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 319.40 g/mol, XLogP of 1.34, 6 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]-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 52991223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).