N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride

C13H23Cl2FN2 — CID 17294526

IUPACN',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C13H21FN2.2ClH/c1-3-16(4-2)10-9-15-11-12-5-7-13(14)8-6-12;;/h5-8,15H,3-4,9-11H2,1-2H3;2*1H
InChIKeyQFDTXCIXULHTGZ-UHFFFAOYSA-N
MW297.25 g/mol
LogP3.10
Rot. Bonds7

About N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride

N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 17294526) has the molecular formula C13H23Cl2FN2 and a molecular weight of 297.25 g/mol. Its IUPAC name is N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
PubChem CID17294526
Molecular FormulaC13H23Cl2FN2
Molecular Weight297.25 g/mol
Exact Mass296.12
IUPAC NameN',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C13H21FN2.2ClH/c1-3-16(4-2)10-9-15-11-12-5-7-13(14)8-6-12;;/h5-8,15H,3-4,9-11H2,1-2H3;2*1H
InChIKeyQFDTXCIXULHTGZ-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[[4-(4-fluorophenyl)phenyl]methyl]ethane-1,2-diamine
CID 143241921
N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine
CID 59751017
N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17331877
N',N'-diethyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4720658
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
N',N'-diethyl-N-[(5-fluoro-2-pyridinyl)methyl]ethane-1,2-diamine
CID 104638488
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720819

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride (CID 17294526) is N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride is CCN(CC)CCNCc1ccc(F)cc1.Cl.Cl.
What is the InChIKey of N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is QFDTXCIXULHTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2.2ClH/c1-3-16(4-2)10-9-15-11-12-5-7-13(14)8-6-12;;/h5-8,15H,3-4,9-11H2,1-2H3;2*1H.
What are the key properties of N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride?
N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 297.25 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17294526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).