4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline

C17H28F2N2 — CID 63551898

IUPAC4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)N(C)c1c(F)cc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H28F2N2/c1-11(2)12(3)21(7)16-14(18)8-13(9-15(16)19)10-20-17(4,5)6/h8-9,11-12,20H,10H2,1-7H3
InChIKeyTWJZJSDSWWDZJT-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.33
Rot. Bonds5

About 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline

4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline (PubChem CID 63551898) has the molecular formula C17H28F2N2 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
PubChem CID63551898
Molecular FormulaC17H28F2N2
Molecular Weight298.42 g/mol
Exact Mass298.22
IUPAC Name4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)N(C)c1c(F)cc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H28F2N2/c1-11(2)12(3)21(7)16-14(18)8-13(9-15(16)19)10-20-17(4,5)6/h8-9,11-12,20H,10H2,1-7H3
InChIKeyTWJZJSDSWWDZJT-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline 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 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline (CID 63551898) is 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline is CC(C)C(C)N(C)c1c(F)cc(CNC(C)(C)C)cc1F.
What is the InChIKey of 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline?
The InChIKey is TWJZJSDSWWDZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N2/c1-11(2)12(3)21(7)16-14(18)8-13(9-15(16)19)10-20-17(4,5)6/h8-9,11-12,20H,10H2,1-7H3.
What are the key properties of 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline?
4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline has a molecular weight of 298.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline is sourced from PubChem (CID 63551898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).