N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride

C15H15ClFNO2 — CID 122129534

IUPACN-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
SMILESCl.Fc1ccc(CCNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14FNO2.ClH/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14-15(9-13)19-10-18-14;/h1-6,9,17H,7-8,10H2;1H
InChIKeyFGNDULZFLZKZKN-UHFFFAOYSA-N
MW295.74 g/mol
LogP3.63
Rot. Bonds4

About N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride

N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride (PubChem CID 122129534) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
PubChem CID122129534
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
SMILESCl.Fc1ccc(CCNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14FNO2.ClH/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14-15(9-13)19-10-18-14;/h1-6,9,17H,7-8,10H2;1H
InChIKeyFGNDULZFLZKZKN-UHFFFAOYSA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861463
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3-benzodioxol-5-amine
CID 65431228
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918678
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
CID 79886832
N-(1,3-benzodioxol-5-yl)-4-[2-(4-chlorophenyl)ethylamino]pyridine-2-carboxamide
CID 109215494
4-N-[2-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine
CID 106750235
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18088813
N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189807
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride (CID 122129534) is N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride is Cl.Fc1ccc(CCNc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride?
The InChIKey is FGNDULZFLZKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2.ClH/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14-15(9-13)19-10-18-14;/h1-6,9,17H,7-8,10H2;1H.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride?
N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride has a molecular weight of 295.74 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride is sourced from PubChem (CID 122129534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).