N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline

C13H20FN — CID 60679773

IUPACN-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline
SMILESCc1ccc(F)c(NCCC(C)(C)C)c1
InChIInChI=1S/C13H20FN/c1-10-5-6-11(14)12(9-10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyGWEJDCKRNCRCHX-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.98
Rot. Bonds3

About N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline

N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline (PubChem CID 60679773) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline
PubChem CID60679773
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC NameN-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline
SMILESCc1ccc(F)c(NCCC(C)(C)C)c1
InChIInChI=1S/C13H20FN/c1-10-5-6-11(14)12(9-10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyGWEJDCKRNCRCHX-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-butyl-2-fluoro-5-methylaniline
CID 28877664
N-(2-fluoro-5-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28877671
N-[3-(3,3-dimethylbutylamino)-4-fluorophenyl]acetamide
CID 62966369
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
2-fluoro-5-methyl-N-(3-phenylpropyl)aniline
CID 28877675
3-(2-fluoro-5-methylanilino)-N'-hydroxypropanimidamide
CID 77029578
2-fluoro-5-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911386
4-bromo-N-(3,3-dimethylbutyl)-2,5-difluoroaniline
CID 107609345
N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline
CID 60679968
5-(2-fluoro-5-methylanilino)-4,4-dimethylpentanenitrile
CID 113342585
2,5-dichloro-N-(3,3-dimethylbutyl)aniline
CID 63418303

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline (CID 60679773) is N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline is Cc1ccc(F)c(NCCC(C)(C)C)c1.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline?
The InChIKey is GWEJDCKRNCRCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN/c1-10-5-6-11(14)12(9-10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline?
N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline has a molecular weight of 209.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline is sourced from PubChem (CID 60679773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).