1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride

C25H47Cl2FN2 — CID 19996168

IUPAC1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCNCCC(N)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C25H45FN2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-28-22-20-25(27)23-16-18-24(26)19-17-23;;/h16-19,25,28H,2-15,20-22,27H2,1H3;2*1H
InChIKeyBZQCYTRTINGCQW-UHFFFAOYSA-N
MW465.57 g/mol
LogP8.13
Rot. Bonds19

About 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride

1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride (PubChem CID 19996168) has the molecular formula C25H47Cl2FN2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride
PubChem CID19996168
Molecular FormulaC25H47Cl2FN2
Molecular Weight465.57 g/mol
Exact Mass464.31
IUPAC Name1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCNCCC(N)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C25H45FN2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-28-22-20-25(27)23-16-18-24(26)19-17-23;;/h16-19,25,28H,2-15,20-22,27H2,1H3;2*1H
InChIKeyBZQCYTRTINGCQW-UHFFFAOYSA-N
XLogP8.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-dodecyl-1-(4-fluorophenyl)propane-1,3-diamine
CID 10088401
1-(4-fluorophenyl)-3-(heptylamino)propan-1-ol;hydrochloride
CID 19892143
1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916
1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine
CID 15181347
4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996202
N'-(4-butylphenyl)-1-(4-fluorophenyl)propane-1,3-diamine;dihydrochloride
CID 19996189
1-(4-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 116932883
N-[2-(4-fluorophenyl)ethyl]heptan-1-amine
CID 43129180
1-(4-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933824
N'-(7-methyloctyl)-1-phenylpropane-1,3-diamine
CID 107815640
(1R)-1-(4-fluorophenyl)propane-1,3-diamine;hydrochloride
CID 171199114
1-(4-fluorophenyl)undecylhydrazine
CID 105192861

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride (CID 19996168) is 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride is CCCCCCCCCCCCCCCCNCCC(N)c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride?
The InChIKey is BZQCYTRTINGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45FN2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-28-22-20-25(27)23-16-18-24(26)19-17-23;;/h16-19,25,28H,2-15,20-22,27H2,1H3;2*1H.
What are the key properties of 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride?
1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride has a molecular weight of 465.57 g/mol, XLogP of 8.13, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 19996168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).