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

C18H26N2 — CID 122648914

IUPACtrans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1(C)CNC1
InChIInChI=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
InChIKeyQWUIVUWSYVAQQV-TUTJWUKCSA-N
MW270.42 g/mol
LogP3.07
Rot. Bonds6

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 Nametrans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
PubChem CID122648914
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Nametrans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC1(C)CNC1
InChIInChI=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
InChIKeyQWUIVUWSYVAQQV-TUTJWUKCSA-N
XLogP3.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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).