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

C20H25N3 — CID 122650162

IUPACtrans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCc1cccnc1CN
InChIInChI=1S/C20H25N3/c1-2-16(11-15-7-4-3-5-8-15)18-12-19(18)23-14-17-9-6-10-22-20(17)13-21/h3-11,18-19,23H,2,12-14,21H2,1H3/b16-11+/t18-,19+/m0/s1
InChIKeyOWZYKBRRXHPATJ-ZGKJJNTQSA-N
MW307.44 g/mol
LogP3.51
Rot. Bonds7

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

trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine (PubChem CID 122650162) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
PubChem CID122650162
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Nametrans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCc1cccnc1CN
InChIInChI=1S/C20H25N3/c1-2-16(11-15-7-4-3-5-8-15)18-12-19(18)23-14-17-9-6-10-22-20(17)13-21/h3-11,18-19,23H,2,12-14,21H2,1H3/b16-11+/t18-,19+/m0/s1
InChIKeyOWZYKBRRXHPATJ-ZGKJJNTQSA-N
XLogP3.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine (CID 122650162) is trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCc1cccnc1CN.
What is the InChIKey of trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?
The InChIKey is OWZYKBRRXHPATJ-ZGKJJNTQSA-N. The full InChI is InChI=1S/C20H25N3/c1-2-16(11-15-7-4-3-5-8-15)18-12-19(18)23-14-17-9-6-10-22-20(17)13-21/h3-11,18-19,23H,2,12-14,21H2,1H3/b16-11+/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine?
trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine is sourced from PubChem (CID 122650162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).