2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine

C13H26F3N3O — CID 61492427

IUPAC2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCC(CN)CN1CCCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H26F3N3O/c1-12(9-17)10-19-4-2-3-18(5-6-19)7-8-20-11-13(14,15)16/h12H,2-11,17H2,1H3
InChIKeyLEDIHNGWTHSFEI-UHFFFAOYSA-N
MW297.37 g/mol
LogP1.17
Rot. Bonds7

About 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine

2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 61492427) has the molecular formula C13H26F3N3O and a molecular weight of 297.37 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID61492427
Molecular FormulaC13H26F3N3O
Molecular Weight297.37 g/mol
Exact Mass297.20
IUPAC Name2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCC(CN)CN1CCCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C13H26F3N3O/c1-12(9-17)10-19-4-2-3-18(5-6-19)7-8-20-11-13(14,15)16/h12H,2-11,17H2,1H3
InChIKeyLEDIHNGWTHSFEI-UHFFFAOYSA-N
XLogP1.17
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine 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 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine (CID 61492427) is 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine is CC(CN)CN1CCCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is LEDIHNGWTHSFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3O/c1-12(9-17)10-19-4-2-3-18(5-6-19)7-8-20-11-13(14,15)16/h12H,2-11,17H2,1H3.
What are the key properties of 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 297.37 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 61492427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).