N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine

C20H23ClFNO2 — CID 13146667

IUPACN-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine
SMILESFc1ccc(C2(CCCNCc3ccccc3)OCC(CCl)O2)cc1
InChIInChI=1S/C20H23ClFNO2/c21-13-19-15-24-20(25-19,17-7-9-18(22)10-8-17)11-4-12-23-14-16-5-2-1-3-6-16/h1-3,5-10,19,23H,4,11-15H2
InChIKeyMOZXNTNHKIPGFD-UHFFFAOYSA-N
MW363.86 g/mol
LogP4.20
Rot. Bonds8

About N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine

N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine (PubChem CID 13146667) has the molecular formula C20H23ClFNO2 and a molecular weight of 363.86 g/mol. Its IUPAC name is N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine
PubChem CID13146667
Molecular FormulaC20H23ClFNO2
Molecular Weight363.86 g/mol
Exact Mass363.14
IUPAC NameN-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine
SMILESFc1ccc(C2(CCCNCc3ccccc3)OCC(CCl)O2)cc1
InChIInChI=1S/C20H23ClFNO2/c21-13-19-15-24-20(25-19,17-7-9-18(22)10-8-17)11-4-12-23-14-16-5-2-1-3-6-16/h1-3,5-10,19,23H,4,11-15H2
InChIKeyMOZXNTNHKIPGFD-UHFFFAOYSA-N
XLogP4.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.86
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine?
The IUPAC name of N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine (CID 13146667) is N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine?
The canonical SMILES for N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine is Fc1ccc(C2(CCCNCc3ccccc3)OCC(CCl)O2)cc1.
What is the InChIKey of N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine?
The InChIKey is MOZXNTNHKIPGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO2/c21-13-19-15-24-20(25-19,17-7-9-18(22)10-8-17)11-4-12-23-14-16-5-2-1-3-6-16/h1-3,5-10,19,23H,4,11-15H2.
What are the key properties of N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine?
N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine has a molecular weight of 363.86 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(chloromethyl)-2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propan-1-amine is sourced from PubChem (CID 13146667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).