N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine

C16H28FN3 — CID 84753829

IUPACN-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(F)c(N(C)C)c1
InChIInChI=1S/C16H28FN3/c1-5-20(6-2)11-7-10-18-13-14-8-9-15(17)16(12-14)19(3)4/h8-9,12,18H,5-7,10-11,13H2,1-4H3
InChIKeyLSIPUOAVSMFJQU-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.71
Rot. Bonds9

About N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine

N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 84753829) has the molecular formula C16H28FN3 and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID84753829
Molecular FormulaC16H28FN3
Molecular Weight281.42 g/mol
Exact Mass281.23
IUPAC NameN-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(F)c(N(C)C)c1
InChIInChI=1S/C16H28FN3/c1-5-20(6-2)11-7-10-18-13-14-8-9-15(17)16(12-14)19(3)4/h8-9,12,18H,5-7,10-11,13H2,1-4H3
InChIKeyLSIPUOAVSMFJQU-UHFFFAOYSA-N
XLogP2.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
CID 55040345
5-[(3-ethoxypropylamino)methyl]-2-fluoro-N,N-dimethylaniline
CID 84747186
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
3-[[3-[ethyl(2-hydroxyethyl)amino]-4-fluorophenyl]methylamino]propan-1-ol
CID 84753642
N-[(3-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 4712070
3-[[3-[benzyl(ethyl)amino]-4-fluorophenyl]methylamino]propan-1-ol
CID 84753512
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323
N',N'-diethyl-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
CID 17214986
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
CID 107452413
N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294526

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 84753829) is N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1ccc(F)c(N(C)C)c1.
What is the InChIKey of N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is LSIPUOAVSMFJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN3/c1-5-20(6-2)11-7-10-18-13-14-8-9-15(17)16(12-14)19(3)4/h8-9,12,18H,5-7,10-11,13H2,1-4H3.
What are the key properties of N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 281.42 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 84753829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).