trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride

C25H26Cl2F2N2O — CID 170561850

About trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride (PubChem CID 170561850) has the molecular formula C25H26Cl2F2N2O and a molecular weight of 479.40 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride
• PubChem CID: 170561850
• Molecular Formula: C25H26Cl2F2N2O
• Molecular Weight: 479.40 g/mol
• Exact Mass: 478.14
• IUPAC Name: trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride
• SMILES: C#CCN(Cc1ccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)cc1)Cc1ccco1.Cl.Cl
• InChI: InChI=1S/C25H24F2N2O.2ClH/c1-2-11-29(17-21-4-3-12-30-21)16-19-7-5-18(6-8-19)15-28-25-14-22(25)20-9-10-23(26)24(27)13-20;;/h1,3-10,12-13,22,25,28H,11,14-17H2;2*1H/t22-,25+;;/m0../s1
• InChIKey: UODBTMPKWXVOFX-KEQNIHNZSA-N
• XLogP: 5.68
• TPSA: 28.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride?

The IUPAC name of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride (CID 170561850) is trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride.

What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride?

The canonical SMILES for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride is C#CCN(Cc1ccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)cc1)Cc1ccco1.Cl.Cl.

What is the InChIKey of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride?

The InChIKey is UODBTMPKWXVOFX-KEQNIHNZSA-N. The full InChI is InChI=1S/C25H24F2N2O.2ClH/c1-2-11-29(17-21-4-3-12-30-21)16-19-7-5-18(6-8-19)15-28-25-14-22(25)20-9-10-23(26)24(27)13-20;;/h1,3-10,12-13,22,25,28H,11,14-17H2;2*1H/t22-,25+;;/m0../s1.

What are the key properties of trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride?

trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride has a molecular weight of 479.40 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[4-[[furan-2-ylmethyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropan-1-amine;dihydrochloride is sourced from PubChem (CID 170561850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).