1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine

C21H28N4O2 — CID 52986589

IUPAC1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
SMILESCN(C)Cc1ccccc1CNCC1CNNC1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H28N4O2/c1-25(2)13-17-6-4-3-5-16(17)10-22-11-18-12-23-24-21(18)15-7-8-19-20(9-15)27-14-26-19/h3-9,18,21-24H,10-14H2,1-2H3
InChIKeyNFIFVJTWRNCIQN-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.03
Rot. Bonds7

About 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine

1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine (PubChem CID 52986589) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
PubChem CID52986589
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
SMILESCN(C)Cc1ccccc1CNCC1CNNC1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H28N4O2/c1-25(2)13-17-6-4-3-5-16(17)10-22-11-18-12-23-24-21(18)15-7-8-19-20(9-15)27-14-26-19/h3-9,18,21-24H,10-14H2,1-2H3
InChIKeyNFIFVJTWRNCIQN-UHFFFAOYSA-N
XLogP2.03
TPSA57.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
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-(thiophen-2-ylmethyl)methanamine
CID 52991221
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-(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]-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 74774993
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylmethanamine
CID 74416124
4-[[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 74588363
1-[1,3-benzodioxol-5-ylmethyl-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]amino]propan-2-ol
CID 73305897
1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride
CID 52989641
N-[[3-(3,4-dimethylphenyl)pyrazolidin-4-yl]methyl]-1-(5-phenylpyrazolidin-3-yl)methanamine
CID 74809884
1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 52990447

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine (CID 52986589) is 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine is CN(C)Cc1ccccc1CNCC1CNNC1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine?
The InChIKey is NFIFVJTWRNCIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-25(2)13-17-6-4-3-5-16(17)10-22-11-18-12-23-24-21(18)15-7-8-19-20(9-15)27-14-26-19/h3-9,18,21-24H,10-14H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine?
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine has a molecular weight of 368.48 g/mol, XLogP of 2.03, 7 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-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine is sourced from PubChem (CID 52986589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).