N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride

C19H25Cl2FN2O — CID 154912317

IUPACN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(CCNCC2[C@H]3CNC[C@@H]23)c2ccco2)cc1
InChIInChI=1S/C19H23FN2O.2ClH/c20-14-5-3-13(4-6-14)15(19-2-1-9-23-19)7-8-21-10-16-17-11-22-12-18(16)17;;/h1-6,9,15-18,21-22H,7-8,10-12H2;2*1H/t15?,16?,17-,18+;;
InChIKeyNBRROFPLSOCUFS-LQSBTDRXSA-N
MW387.33 g/mol
LogP3.84
Rot. Bonds7

About N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride

N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride (PubChem CID 154912317) has the molecular formula C19H25Cl2FN2O and a molecular weight of 387.33 g/mol. Its IUPAC name is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride
PubChem CID154912317
Molecular FormulaC19H25Cl2FN2O
Molecular Weight387.33 g/mol
Exact Mass386.13
IUPAC NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(CCNCC2[C@H]3CNC[C@@H]23)c2ccco2)cc1
InChIInChI=1S/C19H23FN2O.2ClH/c20-14-5-3-13(4-6-14)15(19-2-1-9-23-19)7-8-21-10-16-17-11-22-12-18(16)17;;/h1-6,9,15-18,21-22H,7-8,10-12H2;2*1H/t15?,16?,17-,18+;;
InChIKeyNBRROFPLSOCUFS-LQSBTDRXSA-N
XLogP3.84
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride?
The IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride (CID 154912317) is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride.
What is the SMILES notation for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride?
The canonical SMILES for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride is Cl.Cl.Fc1ccc(C(CCNCC2[C@H]3CNC[C@@H]23)c2ccco2)cc1.
What is the InChIKey of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride?
The InChIKey is NBRROFPLSOCUFS-LQSBTDRXSA-N. The full InChI is InChI=1S/C19H23FN2O.2ClH/c20-14-5-3-13(4-6-14)15(19-2-1-9-23-19)7-8-21-10-16-17-11-22-12-18(16)17;;/h1-6,9,15-18,21-22H,7-8,10-12H2;2*1H/t15?,16?,17-,18+;;.
What are the key properties of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride?
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride has a molecular weight of 387.33 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 154912317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).