N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine

C13H28FN3 — CID 143160969

IUPACN'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine
SMILESC=C(CNC)N(CC(F)CN)C(C)C(C)(C)C
InChIInChI=1S/C13H28FN3/c1-10(8-16-6)17(9-12(14)7-15)11(2)13(3,4)5/h11-12,16H,1,7-9,15H2,2-6H3
InChIKeyHGBUPSDGCOQDJN-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.75
Rot. Bonds7

About N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine

N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine (PubChem CID 143160969) has the molecular formula C13H28FN3 and a molecular weight of 245.39 g/mol. Its IUPAC name is N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine
PubChem CID143160969
Molecular FormulaC13H28FN3
Molecular Weight245.39 g/mol
Exact Mass245.23
IUPAC NameN'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine
SMILESC=C(CNC)N(CC(F)CN)C(C)C(C)(C)C
InChIInChI=1S/C13H28FN3/c1-10(8-16-6)17(9-12(14)7-15)11(2)13(3,4)5/h11-12,16H,1,7-9,15H2,2-6H3
InChIKeyHGBUPSDGCOQDJN-UHFFFAOYSA-N
XLogP1.75
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine?
The IUPAC name of N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine (CID 143160969) is N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine is C=C(CNC)N(CC(F)CN)C(C)C(C)(C)C.
What is the InChIKey of N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine?
The InChIKey is HGBUPSDGCOQDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28FN3/c1-10(8-16-6)17(9-12(14)7-15)11(2)13(3,4)5/h11-12,16H,1,7-9,15H2,2-6H3.
What are the key properties of N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine?
N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine has a molecular weight of 245.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutan-2-yl)-2-fluoro-N'-[3-(methylamino)prop-1-en-2-yl]propane-1,3-diamine is sourced from PubChem (CID 143160969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).