1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine

C16H19N3O2S — CID 52991221

IUPAC1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
SMILESc1csc(CNCC2CNNC2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H19N3O2S/c1-2-13(22-5-1)9-17-7-12-8-18-19-16(12)11-3-4-14-15(6-11)21-10-20-14/h1-6,12,16-19H,7-10H2
InChIKeyNMSVPEXIIGHZIC-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.03
Rot. Bonds5

About 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine

1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 52991221) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID52991221
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
SMILESc1csc(CNCC2CNNC2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H19N3O2S/c1-2-13(22-5-1)9-17-7-12-8-18-19-16(12)11-3-4-14-15(6-11)21-10-20-14/h1-6,12,16-19H,7-10H2
InChIKeyNMSVPEXIIGHZIC-UHFFFAOYSA-N
XLogP2.03
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
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]-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-[[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-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolidine-3-carboxamide
CID 75118909
4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 74588363
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylmethanamine
CID 74416124
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
(2R,3R,4S)-2-[(thiophen-2-ylmethylamino)methyl]pyrrolidine-3,4-diol
CID 10988011
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine (CID 52991221) is 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine is c1csc(CNCC2CNNC2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is NMSVPEXIIGHZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-13(22-5-1)9-17-7-12-8-18-19-16(12)11-3-4-14-15(6-11)21-10-20-14/h1-6,12,16-19H,7-10H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine?
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 317.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 52991221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).