3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine

C13H22FN3O — CID 115120085

IUPAC3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine
SMILESCOc1ccc(CCN(C)CC(N)CN)cc1F
InChIInChI=1S/C13H22FN3O/c1-17(9-11(16)8-15)6-5-10-3-4-13(18-2)12(14)7-10/h3-4,7,11H,5-6,8-9,15-16H2,1-2H3
InChIKeyWDMBYOIDHXWUFD-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.59
Rot. Bonds7

About 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine

3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine (PubChem CID 115120085) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine
PubChem CID115120085
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine
SMILESCOc1ccc(CCN(C)CC(N)CN)cc1F
InChIInChI=1S/C13H22FN3O/c1-17(9-11(16)8-15)6-5-10-3-4-13(18-2)12(14)7-10/h3-4,7,11H,5-6,8-9,15-16H2,1-2H3
InChIKeyWDMBYOIDHXWUFD-UHFFFAOYSA-N
XLogP0.59
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115251725
2-(3-fluoro-4-methoxyphenyl)-N-(hydrazinylmethyl)-N-methylethanamine
CID 115261243
1-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136244
2-amino-3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-ol
CID 115120667
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107
3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119848
4-(3-fluoro-4-methoxyphenyl)-N,N-dimethylbutan-1-amine
CID 155593714
N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 115195519
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 86978948
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202831
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
3-N-[2-(4-ethoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine
CID 115120101

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine (CID 115120085) is 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine is COc1ccc(CCN(C)CC(N)CN)cc1F.
What is the InChIKey of 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine?
The InChIKey is WDMBYOIDHXWUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O/c1-17(9-11(16)8-15)6-5-10-3-4-13(18-2)12(14)7-10/h3-4,7,11H,5-6,8-9,15-16H2,1-2H3.
What are the key properties of 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine?
3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine has a molecular weight of 255.34 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115120085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).