2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride

C28H30ClFN2 — CID 45264833

IUPAC2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride
SMILESCC(NCC(Cc1ccccc1)NCc1ccc(F)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C28H29FN2.ClH/c1-21(27-13-7-11-24-10-5-6-12-28(24)27)30-20-26(18-22-8-3-2-4-9-22)31-19-23-14-16-25(29)17-15-23;/h2-17,21,26,30-31H,18-20H2,1H3;1H
InChIKeyWYAOJRQFGYXPSH-UHFFFAOYSA-N
MW449.01 g/mol
LogP6.45
Rot. Bonds9

About 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride

2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride (PubChem CID 45264833) has the molecular formula C28H30ClFN2 and a molecular weight of 449.01 g/mol. Its IUPAC name is 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride
PubChem CID45264833
Molecular FormulaC28H30ClFN2
Molecular Weight449.01 g/mol
Exact Mass448.21
IUPAC Name2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride
SMILESCC(NCC(Cc1ccccc1)NCc1ccc(F)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C28H29FN2.ClH/c1-21(27-13-7-11-24-10-5-6-12-28(24)27)30-20-26(18-22-8-3-2-4-9-22)31-19-23-14-16-25(29)17-15-23;/h2-17,21,26,30-31H,18-20H2,1H3;1H
InChIKeyWYAOJRQFGYXPSH-UHFFFAOYSA-N
XLogP6.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.01
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride?
The IUPAC name of 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride (CID 45264833) is 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride.
What is the SMILES notation for 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride?
The canonical SMILES for 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride is CC(NCC(Cc1ccccc1)NCc1ccc(F)cc1)c1cccc2ccccc12.Cl.
What is the InChIKey of 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride?
The InChIKey is WYAOJRQFGYXPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2.ClH/c1-21(27-13-7-11-24-10-5-6-12-28(24)27)30-20-26(18-22-8-3-2-4-9-22)31-19-23-14-16-25(29)17-15-23;/h2-17,21,26,30-31H,18-20H2,1H3;1H.
What are the key properties of 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride?
2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride has a molecular weight of 449.01 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-fluorophenyl)methyl]-1-N-(1-naphthalen-1-ylethyl)-3-phenylpropane-1,2-diamine;hydrochloride is sourced from PubChem (CID 45264833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).