1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine

C21H29N3O — CID 129000980

IUPAC1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine
SMILESCC(C)Oc1ccc(CNC[C@@H]2CCN(C)[C@H]2c2cccnc2)cc1
InChIInChI=1S/C21H29N3O/c1-16(2)25-20-8-6-17(7-9-20)13-23-15-19-10-12-24(3)21(19)18-5-4-11-22-14-18/h4-9,11,14,16,19,21,23H,10,12-13,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyAJPLCEKWDZGTOL-FPOVZHCZSA-N
MW339.48 g/mol
LogP3.65
Rot. Bonds7

About 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine

1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine (PubChem CID 129000980) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine
PubChem CID129000980
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine
SMILESCC(C)Oc1ccc(CNC[C@@H]2CCN(C)[C@H]2c2cccnc2)cc1
InChIInChI=1S/C21H29N3O/c1-16(2)25-20-8-6-17(7-9-20)13-23-15-19-10-12-24(3)21(19)18-5-4-11-22-14-18/h4-9,11,14,16,19,21,23H,10,12-13,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyAJPLCEKWDZGTOL-FPOVZHCZSA-N
XLogP3.65
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine?
The IUPAC name of 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine (CID 129000980) is 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine is CC(C)Oc1ccc(CNC[C@@H]2CCN(C)[C@H]2c2cccnc2)cc1.
What is the InChIKey of 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine?
The InChIKey is AJPLCEKWDZGTOL-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H29N3O/c1-16(2)25-20-8-6-17(7-9-20)13-23-15-19-10-12-24(3)21(19)18-5-4-11-22-14-18/h4-9,11,14,16,19,21,23H,10,12-13,15H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine?
1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine has a molecular weight of 339.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]methanamine is sourced from PubChem (CID 129000980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).