N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride

C15H15ClFNO2 — CID 24746805

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride
SMILESCl.Fc1ccc(CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14FNO2.ClH/c16-13-4-1-11(2-5-13)8-17-9-12-3-6-14-15(7-12)19-10-18-14;/h1-7,17H,8-10H2;1H
InChIKeyYSSRJWSXWVMZJW-UHFFFAOYSA-N
MW295.74 g/mol
LogP3.27
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride (PubChem CID 24746805) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride
PubChem CID24746805
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride
SMILESCl.Fc1ccc(CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H14FNO2.ClH/c16-13-4-1-11(2-5-13)8-17-9-12-3-6-14-15(7-12)19-10-18-14;/h1-7,17H,8-10H2;1H
InChIKeyYSSRJWSXWVMZJW-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride (CID 24746805) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride is Cl.Fc1ccc(CNCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride?
The InChIKey is YSSRJWSXWVMZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2.ClH/c16-13-4-1-11(2-5-13)8-17-9-12-3-6-14-15(7-12)19-10-18-14;/h1-7,17H,8-10H2;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride has a molecular weight of 295.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)methanamine;hydrochloride is sourced from PubChem (CID 24746805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).