N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine

C15H25FN2O — CID 43235528

IUPACN',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(OC)c(F)c1
InChIInChI=1S/C15H25FN2O/c1-4-18(5-2)10-6-9-17-12-13-7-8-15(19-3)14(16)11-13/h7-8,11,17H,4-6,9-10,12H2,1-3H3
InChIKeyLQDATHUFTYAERF-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.66
Rot. Bonds9

About N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine

N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 43235528) has the molecular formula C15H25FN2O and a molecular weight of 268.38 g/mol. Its IUPAC name is N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID43235528
Molecular FormulaC15H25FN2O
Molecular Weight268.38 g/mol
Exact Mass268.20
IUPAC NameN',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(OC)c(F)c1
InChIInChI=1S/C15H25FN2O/c1-4-18(5-2)10-6-9-17-12-13-7-8-15(19-3)14(16)11-13/h7-8,11,17H,4-6,9-10,12H2,1-3H3
InChIKeyLQDATHUFTYAERF-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.66
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-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
CID 17214986
N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
CID 55040345
N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 84753829
4-[[4-(diethylamino)butylamino]methyl]-2-methoxyphenol
CID 82364248
N-[[4-[2-(diethylamino)ethoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687173
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
CID 106121926
N'-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43154838
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
N-[[3-fluoro-4-(2-methoxyphenoxy)phenyl]methyl]propan-1-amine
CID 43283304

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine (CID 43235528) is N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine is CCN(CC)CCCNCc1ccc(OC)c(F)c1.
What is the InChIKey of N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is LQDATHUFTYAERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O/c1-4-18(5-2)10-6-9-17-12-13-7-8-15(19-3)14(16)11-13/h7-8,11,17H,4-6,9-10,12H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine?
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 268.38 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 43235528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).