N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine

C19H20F2N2O2 — CID 95261239

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine
SMILESFc1ccc(N2CC[C@H](CNCc3cccc4c3OCO4)C2)cc1F
InChIInChI=1S/C19H20F2N2O2/c20-16-5-4-15(8-17(16)21)23-7-6-13(11-23)9-22-10-14-2-1-3-18-19(14)25-12-24-18/h1-5,8,13,22H,6-7,9-12H2/t13-/m1/s1
InChIKeyOPHFIEVJKLAVHR-CYBMUJFWSA-N
MW346.38 g/mol
LogP3.31
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine (PubChem CID 95261239) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine
PubChem CID95261239
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine
SMILESFc1ccc(N2CC[C@H](CNCc3cccc4c3OCO4)C2)cc1F
InChIInChI=1S/C19H20F2N2O2/c20-16-5-4-15(8-17(16)21)23-7-6-13(11-23)9-22-10-14-2-1-3-18-19(14)25-12-24-18/h1-5,8,13,22H,6-7,9-12H2/t13-/m1/s1
InChIKeyOPHFIEVJKLAVHR-CYBMUJFWSA-N
XLogP3.31
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855681
1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 95149337
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 167891514
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95275018
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 71884624
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95979112
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine (CID 95261239) is N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine is Fc1ccc(N2CC[C@H](CNCc3cccc4c3OCO4)C2)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine?
The InChIKey is OPHFIEVJKLAVHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c20-16-5-4-15(8-17(16)21)23-7-6-13(11-23)9-22-10-14-2-1-3-18-19(14)25-12-24-18/h1-5,8,13,22H,6-7,9-12H2/t13-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine has a molecular weight of 346.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 95261239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).