N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine

C13H20ClFN2 — CID 62634676

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-4-17(3)8-7-16-10(2)11-5-6-13(15)12(14)9-11/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyQOAGXGLWEMAGSL-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.08
Rot. Bonds6

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 62634676) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID62634676
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-4-17(3)8-7-16-10(2)11-5-6-13(15)12(14)9-11/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyQOAGXGLWEMAGSL-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-ethyl-N-[1-(4-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62635712
N'-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62635886
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
4-[1-[2-[ethyl(methyl)amino]ethylamino]ethyl]phenol
CID 62636904
N-[1-(3,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 55097372
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
CID 115638957
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 43754836

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine (CID 62634676) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCNC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is QOAGXGLWEMAGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-4-17(3)8-7-16-10(2)11-5-6-13(15)12(14)9-11/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 258.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62634676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).