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

C17H28F2N2 — CID 63551167

IUPAC4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(C)c1c(F)cc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H28F2N2/c1-12(2)7-8-21(6)16-14(18)9-13(10-15(16)19)11-20-17(3,4)5/h9-10,12,20H,7-8,11H2,1-6H3
InChIKeyYNNHKEIOCJQRGD-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.34
Rot. Bonds6

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

4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline (PubChem CID 63551167) 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-methylbutyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline
PubChem CID63551167
Molecular FormulaC17H28F2N2
Molecular Weight298.42 g/mol
Exact Mass298.22
IUPAC Name4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(C)c1c(F)cc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H28F2N2/c1-12(2)7-8-21(6)16-14(18)9-13(10-15(16)19)11-20-17(3,4)5/h9-10,12,20H,7-8,11H2,1-6H3
InChIKeyYNNHKEIOCJQRGD-UHFFFAOYSA-N
XLogP4.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.34
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-methylbutyl)aniline 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

4-[(tert-butylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63060715
4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 63551898
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(3-methylbutyl)aniline
CID 63550606
2-methyl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051342
4-[(tert-butylamino)methyl]-N,N-diethyl-2,6-difluoroaniline
CID 63060506
2,6-difluoro-N-methyl-N-(2-methylpropyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63552445
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114848900
N-[[3-fluoro-4-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688358
2,6-difluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 63058991
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63700770
5-[(tert-butylamino)methyl]-N-methyl-N-(3-methylbutyl)-1,3-thiazol-2-amine
CID 62753806
6-[(tert-butylamino)methyl]-N-methyl-N-(3-methylbutyl)pyrazin-2-amine
CID 66451243

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline (CID 63551167) is 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline is CC(C)CCN(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-methylbutyl)aniline?
The InChIKey is YNNHKEIOCJQRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N2/c1-12(2)7-8-21(6)16-14(18)9-13(10-15(16)19)11-20-17(3,4)5/h9-10,12,20H,7-8,11H2,1-6H3.
What are the key properties of 4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline?
4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutyl)aniline has a molecular weight of 298.42 g/mol, XLogP of 4.34, 6 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-methylbutyl)aniline is sourced from PubChem (CID 63551167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).