trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine

C18H26N2 — CID 122648914

About trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine

trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine (PubChem CID 122648914) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
• PubChem CID: 122648914
• Molecular Formula: C18H26N2
• Molecular Weight: 270.42 g/mol
• Exact Mass: 270.21
• IUPAC Name: trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1(C)CNC1
• InChI: InChI=1S/C18H26N2/c1-3-15(9-14-7-5-4-6-8-14)16-10-17(16)20-13-18(2)11-19-12-18/h4-9,16-17,19-20H,3,10-13H2,1-2H3/b15-9+/t16-,17+/m0/s1
• InChIKey: QWUIVUWSYVAQQV-TUTJWUKCSA-N
• XLogP: 3.07
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.42
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?

The IUPAC name of trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine (CID 122648914) is trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine.

What is the SMILES notation for trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?

The canonical SMILES for trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1(C)CNC1.

What is the InChIKey of trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?

The InChIKey is QWUIVUWSYVAQQV-TUTJWUKCSA-N. The full InChI is InChI=1S/C18H26N2/c1-3-15(9-14-7-5-4-6-8-14)16-10-17(16)20-13-18(2)11-19-12-18/h4-9,16-17,19-20H,3,10-13H2,1-2H3/b15-9+/t16-,17+/m0/s1.

What are the key properties of trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?

trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine has a molecular weight of 270.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine is sourced from PubChem (CID 122648914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).