3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine

C13H22FN3O — CID 115119848

IUPAC3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
SMILESCCOc1ccc(CN(C)CC(N)CN)cc1F
InChIInChI=1S/C13H22FN3O/c1-3-18-13-5-4-10(6-12(13)14)8-17(2)9-11(16)7-15/h4-6,11H,3,7-9,15-16H2,1-2H3
InChIKeyNSXGKPAAZCAWDN-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.94
Rot. Bonds7

About 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine

3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine (PubChem CID 115119848) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
PubChem CID115119848
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
SMILESCCOc1ccc(CN(C)CC(N)CN)cc1F
InChIInChI=1S/C13H22FN3O/c1-3-18-13-5-4-10(6-12(13)14)8-17(2)9-11(16)7-15/h4-6,11H,3,7-9,15-16H2,1-2H3
InChIKeyNSXGKPAAZCAWDN-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840428
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
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
CID 115223071
N'-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206517
N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 115195519
3-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-N-methylpropane-1,2,3-triamine
CID 115120085
1-(4-ethoxy-3-fluorophenyl)pentan-3-amine
CID 112513194
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98784191
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile
CID 115130268

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine (CID 115119848) is 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine is CCOc1ccc(CN(C)CC(N)CN)cc1F.
What is the InChIKey of 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The InChIKey is NSXGKPAAZCAWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O/c1-3-18-13-5-4-10(6-12(13)14)8-17(2)9-11(16)7-15/h4-6,11H,3,7-9,15-16H2,1-2H3.
What are the key properties of 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine has a molecular weight of 255.34 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115119848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).