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

C20H25N3O2 — CID 129400777

IUPAC1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCN(Cc1cccnc1)C[C@H]1CCN(Cc2cccc3c2OCO3)C1
InChIInChI=1S/C20H25N3O2/c1-22(11-16-4-3-8-21-10-16)12-17-7-9-23(13-17)14-18-5-2-6-19-20(18)25-15-24-19/h2-6,8,10,17H,7,9,11-15H2,1H3/t17-/m1/s1
InChIKeyWECVQCSAZOBZOB-QGZVFWFLSA-N
MW339.44 g/mol
LogP2.76
Rot. Bonds6

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

1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 129400777) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
PubChem CID129400777
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCN(Cc1cccnc1)C[C@H]1CCN(Cc2cccc3c2OCO3)C1
InChIInChI=1S/C20H25N3O2/c1-22(11-16-4-3-8-21-10-16)12-17-7-9-23(13-17)14-18-5-2-6-19-20(18)25-15-24-19/h2-6,8,10,17H,7,9,11-15H2,1H3/t17-/m1/s1
InChIKeyWECVQCSAZOBZOB-QGZVFWFLSA-N
XLogP2.76
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400764
1-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128967433
1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 128998837
1-[1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128999142
1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400770
N-methyl-1-[(3S)-1-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 129400762
5-[[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
CID 129400752
3-[[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]benzamide
CID 154744472
1-[(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129477138
3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 42595602
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 70713449
N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45182470

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (CID 129400777) is 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is CN(Cc1cccnc1)C[C@H]1CCN(Cc2cccc3c2OCO3)C1.
What is the InChIKey of 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is WECVQCSAZOBZOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22(11-16-4-3-8-21-10-16)12-17-7-9-23(13-17)14-18-5-2-6-19-20(18)25-15-24-19/h2-6,8,10,17H,7,9,11-15H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 339.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 129400777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).