N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine

C13H22FN3 — CID 63698685

IUPACN'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCNCc1cc(F)ccc1N(C)CCN(C)C
InChIInChI=1S/C13H22FN3/c1-15-10-11-9-12(14)5-6-13(11)17(4)8-7-16(2)3/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyNCLRBYQVAXPTKO-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.54
Rot. Bonds6

About N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 63698685) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID63698685
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC NameN'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCNCc1cc(F)ccc1N(C)CCN(C)C
InChIInChI=1S/C13H22FN3/c1-15-10-11-9-12(14)5-6-13(11)17(4)8-7-16(2)3/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyNCLRBYQVAXPTKO-UHFFFAOYSA-N
XLogP1.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-fluoro-N-methyl-2-(methylaminomethyl)anilino]ethanol
CID 60961049
N-benzyl-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 43313736
N,N,N'-trimethyl-N'-[2-(methylaminomethyl)phenyl]ethane-1,2-diamine
CID 63699905
4-fluoro-N-methyl-2-(methylaminomethyl)-N-[(2-methylphenyl)methyl]aniline
CID 61411466
N-(cyclohexylmethyl)-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 61446915
N'-[2-[(cyclopropylamino)methyl]-4-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63700949
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 54984895
4-fluoro-N,N-bis(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 61418968
2-[4-fluoro-N-methyl-2-(methylaminomethyl)anilino]-N-propan-2-ylacetamide
CID 55005090
4-fluoro-2-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 43313954
5-[2-(ethylaminomethyl)-4-fluoro-N-methylanilino]pentan-1-ol
CID 107201266
2-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-methylbenzene-1,2-diamine
CID 63693587

Frequently Asked Questions

What is the IUPAC name of N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 63698685) is N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine is CNCc1cc(F)ccc1N(C)CCN(C)C.
What is the InChIKey of N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is NCLRBYQVAXPTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3/c1-15-10-11-9-12(14)5-6-13(11)17(4)8-7-16(2)3/h5-6,9,15H,7-8,10H2,1-4H3.
What are the key properties of N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 239.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-2-(methylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 63698685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).