trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine

C21H27N3O — CID 129279648

IUPACtrans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCc1ccc(OCCN2CC(CN[C@@H]3C[C@H]3c3ccccc3)C2)cn1
InChIInChI=1S/C21H27N3O/c1-16-7-8-19(13-22-16)25-10-9-24-14-17(15-24)12-23-21-11-20(21)18-5-3-2-4-6-18/h2-8,13,17,20-21,23H,9-12,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyGQFASJWZLZIQOX-LEWJYISDSA-N
MW337.47 g/mol
LogP2.85
Rot. Bonds8

About trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine

trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 129279648) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID129279648
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Nametrans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCc1ccc(OCCN2CC(CN[C@@H]3C[C@H]3c3ccccc3)C2)cn1
InChIInChI=1S/C21H27N3O/c1-16-7-8-19(13-22-16)25-10-9-24-14-17(15-24)12-23-21-11-20(21)18-5-3-2-4-6-18/h2-8,13,17,20-21,23H,9-12,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyGQFASJWZLZIQOX-LEWJYISDSA-N
XLogP2.85
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine (CID 129279648) is trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine is Cc1ccc(OCCN2CC(CN[C@@H]3C[C@H]3c3ccccc3)C2)cn1.
What is the InChIKey of trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is GQFASJWZLZIQOX-LEWJYISDSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-7-8-19(13-22-16)25-10-9-24-14-17(15-24)12-23-21-11-20(21)18-5-3-2-4-6-18/h2-8,13,17,20-21,23H,9-12,14-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 337.47 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[[1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 129279648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).