1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine

C13H20F2N2O — CID 107521822

IUPAC1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine
SMILESCCOCCN(C)CC(N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H20F2N2O/c1-3-18-7-6-17(2)9-13(16)10-4-5-11(14)12(15)8-10/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyNEPFKDRCTOWIOY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.93
Rot. Bonds7

About 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine

1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 107521822) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID107521822
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine
SMILESCCOCCN(C)CC(N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H20F2N2O/c1-3-18-7-6-17(2)9-13(16)10-4-5-11(14)12(15)8-10/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyNEPFKDRCTOWIOY-UHFFFAOYSA-N
XLogP1.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.93
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

1-(2,5-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine
CID 107521825
N'-(2-ethoxyethyl)-N'-methyl-1-naphthalen-2-ylethane-1,2-diamine
CID 81055908
N'-(2-ethoxyethyl)-N'-methyl-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 81055375
1-(3,4-difluorophenyl)-N'-(4-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 107520687
1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 79086921
4-ethoxy-1-(3-fluoro-4-methylphenyl)butan-1-amine
CID 107130391
N'-cycloheptyl-1-(3,4-difluorophenyl)-N'-methylethane-1,2-diamine
CID 107519801
2-amino-2-(3,4-difluorophenyl)ethanol
CID 22048878
N'-(2-ethoxyethyl)-N'-ethyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107521259
1-(3,4-difluorophenyl)-4-methylpentan-1-amine
CID 43210140
1-(3,4-difluorophenyl)-4-methoxybutan-1-amine
CID 62600679
1-(3,4-difluorophenyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 107520978

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine (CID 107521822) is 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine is CCOCCN(C)CC(N)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is NEPFKDRCTOWIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-3-18-7-6-17(2)9-13(16)10-4-5-11(14)12(15)8-10/h4-5,8,13H,3,6-7,9,16H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine?
1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 258.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 107521822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).