1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

C21H29N3O — CID 129400770

IUPAC1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCCOc1cccc(CN2CC[C@H](CN(C)Cc3cccnc3)C2)c1
InChIInChI=1S/C21H29N3O/c1-3-25-21-8-4-6-18(12-21)16-24-11-9-20(17-24)15-23(2)14-19-7-5-10-22-13-19/h4-8,10,12-13,20H,3,9,11,14-17H2,1-2H3/t20-/m1/s1
InChIKeyNJJLOPVPQFFVMK-HXUWFJFHSA-N
MW339.48 g/mol
LogP3.43
Rot. Bonds8

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

1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 129400770) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
PubChem CID129400770
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCCOc1cccc(CN2CC[C@H](CN(C)Cc3cccnc3)C2)c1
InChIInChI=1S/C21H29N3O/c1-3-25-21-8-4-6-18(12-21)16-24-11-9-20(17-24)15-23(2)14-19-7-5-10-22-13-19/h4-8,10,12-13,20H,3,9,11,14-17H2,1-2H3/t20-/m1/s1
InChIKeyNJJLOPVPQFFVMK-HXUWFJFHSA-N
XLogP3.43
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128967433
3-[[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methyl]benzamide
CID 154744472
1-[1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128999142
1-[(3S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400764
1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400777
1-[(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129477138
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
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 70713449
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
N-methyl-1-[(3R)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 129336018
1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400680

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (CID 129400770) is 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is CCOc1cccc(CN2CC[C@H](CN(C)Cc3cccnc3)C2)c1.
What is the InChIKey of 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is NJJLOPVPQFFVMK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-25-21-8-4-6-18(12-21)16-24-11-9-20(17-24)15-23(2)14-19-7-5-10-22-13-19/h4-8,10,12-13,20H,3,9,11,14-17H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 339.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 129400770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).